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N-(3-cyanophenyl)-5-{1-[(5-methylfuran-2-yl)methyl]pyrrolidin-2-yl}thiophene-2-carboxamide
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ChemBase ID:
470201
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Molecular Formular:
C22H21N3O2S
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Molecular Mass:
391.48604
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Monoisotopic Mass:
391.13544793
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SMILES and InChIs
SMILES:
s1c(C2N(Cc3oc(cc3)C)CCC2)ccc1C(=O)Nc1cc(C#N)ccc1
Canonical SMILES:
N#Cc1cccc(c1)NC(=O)c1ccc(s1)C1CCCN1Cc1ccc(o1)C
InChI:
InChI=1S/C22H21N3O2S/c1-15-7-8-18(27-15)14-25-11-3-6-19(25)20-9-10-21(28-20)22(26)24-17-5-2-4-16(12-17)13-23/h2,4-5,7-10,12,19H,3,6,11,14H2,1H3,(H,24,26)
InChIKey:
MBKHJQPQQWGSST-UHFFFAOYSA-N
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Cite this record
CBID:470201 http://www.chembase.cn/molecule-470201.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-(3-cyanophenyl)-5-{1-[(5-methylfuran-2-yl)methyl]pyrrolidin-2-yl}thiophene-2-carboxamide
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IUPAC Traditional name
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N-(3-cyanophenyl)-5-{1-[(5-methylfuran-2-yl)methyl]pyrrolidin-2-yl}thiophene-2-carboxamide
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Synonyms
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N-(3-cyanophenyl)-5-{1-[(5-methyl-2-furyl)methyl]-2-pyrrolidinyl}-2-thiophenecarboxamide
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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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11.496786
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H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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2.2035608
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LogD (pH = 7.4)
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3.9005635
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Log P
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4.35779
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Molar Refractivity
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111.8942 cm3
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Polarizability
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41.665646 Å3
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Polar Surface Area
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69.27 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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1
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Log P
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4.33
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LOG S
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-6.01
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Polar Surface Area
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69.27 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent