N-[2-({1-[(4-methylphenyl)methyl]-5-oxopyrrolidin-3-yl}formamido)ethyl]pyridine-3-carboxamide

• ChemBase ID: 506913
• Molecular Formular: C21H24N4O3
• Molecular Mass: 380.44026
• Monoisotopic Mass: 380.18484065
• SMILES: N1(C(=O)CC(C1)C(=O)NCCNC(=O)c1cnccc1)Cc1ccc(cc1)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccc(cc1)C)NCCNC(=O)c1cccnc1
• InChI: InChI=1S/C21H24N4O3/c1-15-4-6-16(7-5-15)13-25-14-18(11-19(25)26)21(28)24-10-9-23-20(27)17-3-2-8-22-12-17/h2-8,12,18H,9-11,13-14H2,1H3,(H,23,27)(H,24,28)
• InChIKey: LSQQHNYJKXOYSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-({1-[(4-methylphenyl)methyl]-5-oxopyrrolidin-3-yl}formamido)ethyl]pyridine-3-carboxamide
• IUPAC Traditional name: N-[2-({1-[(4-methylphenyl)methyl]-5-oxopyrrolidin-3-yl}formamido)ethyl]pyridine-3-carboxamide
• Synonyms: N-[2-({[1-(4-methylbenzyl)-5-oxopyrrolidin-3-yl]carbonyl}amino)ethyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.809763
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.3306101
• LogD (pH = 7.4): 0.33564666
• Log P: 0.3357115
• Molar Refractivity: 105.5204 cm^3
• Polarizability: 40.0568 Å^3
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.35
• LOG S: -3.98
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 7