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N-[2-(3-methoxyphenyl)ethyl]-2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}acetamide
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ChemBase ID:
360331
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Molecular Formular:
C21H27N3O4
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Molecular Mass:
385.45678
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Monoisotopic Mass:
385.20015636
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SMILES and InChIs
SMILES:
N1(C(C(=O)NCC1)CC(=O)NCCc1cc(OC)ccc1)Cc1oc(cc1)C
Canonical SMILES:
COc1cccc(c1)CCNC(=O)CC1C(=O)NCCN1Cc1ccc(o1)C
InChI:
InChI=1S/C21H27N3O4/c1-15-6-7-18(28-15)14-24-11-10-23-21(26)19(24)13-20(25)22-9-8-16-4-3-5-17(12-16)27-2/h3-7,12,19H,8-11,13-14H2,1-2H3,(H,22,25)(H,23,26)
InChIKey:
RREMDFFQJTXIGH-UHFFFAOYSA-N
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Cite this record
CBID:360331 http://www.chembase.cn/molecule-360331.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[2-(3-methoxyphenyl)ethyl]-2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}acetamide
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IUPAC Traditional name
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N-[2-(3-methoxyphenyl)ethyl]-2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}acetamide
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Synonyms
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N-[2-(3-methoxyphenyl)ethyl]-2-{1-[(5-methyl-2-furyl)methyl]-3-oxo-2-piperazinyl}acetamide
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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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13.715794
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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0.40709224
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LogD (pH = 7.4)
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1.0759705
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Log P
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1.0967913
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Molar Refractivity
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106.0548 cm3
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Polarizability
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40.8711 Å3
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Polar Surface Area
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83.81 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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2
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Log P
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2.59
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LOG S
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-2.07
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Polar Surface Area
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83.81 Å2
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Rotatable Bonds
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7
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent