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2-(dimethylamino)-N-(3-{[(furan-2-ylmethyl)(2-hydroxyethyl)carbamoyl]amino}-2-methylphenyl)acetamide
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ChemBase ID:
321559
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Molecular Formular:
C19H26N4O4
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Molecular Mass:
374.43414
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Monoisotopic Mass:
374.19540533
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SMILES and InChIs
SMILES:
C(=O)(Nc1c(c(NC(=O)CN(C)C)ccc1)C)N(Cc1occc1)CCO
Canonical SMILES:
OCCN(C(=O)Nc1cccc(c1C)NC(=O)CN(C)C)Cc1ccco1
InChI:
InChI=1S/C19H26N4O4/c1-14-16(20-18(25)13-22(2)3)7-4-8-17(14)21-19(26)23(9-10-24)12-15-6-5-11-27-15/h4-8,11,24H,9-10,12-13H2,1-3H3,(H,20,25)(H,21,26)
InChIKey:
RIAREUJOLTZULV-UHFFFAOYSA-N
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Cite this record
CBID:321559 http://www.chembase.cn/molecule-321559.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-(dimethylamino)-N-(3-{[(furan-2-ylmethyl)(2-hydroxyethyl)carbamoyl]amino}-2-methylphenyl)acetamide
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IUPAC Traditional name
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2-(dimethylamino)-N-(3-{[(furan-2-ylmethyl)(2-hydroxyethyl)carbamoyl]amino}-2-methylphenyl)acetamide
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Synonyms
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N~1~-[3-({[(2-furylmethyl)(2-hydroxyethyl)amino]carbonyl}amino)-2-methylphenyl]-N~2~,N~2~-dimethylglycinamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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13.040749
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H Acceptors
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4
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H Donor
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3
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LogD (pH = 5.5)
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-0.6095122
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LogD (pH = 7.4)
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0.8615057
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Log P
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1.0620108
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Molar Refractivity
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106.0201 cm3
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Polarizability
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38.988453 Å3
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Polar Surface Area
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98.05 Å2
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Rotatable Bonds
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8
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Lipinski's Rule of Five
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true
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H Acceptors
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5
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H Donor
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3
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Log P
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0.57
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LOG S
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-2.42
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Polar Surface Area
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98.05 Å2
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Rotatable Bonds
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8
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent