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

• ChemBase编号: 506913
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: N-[2-({1-[(4-methylphenyl)methyl]-5-oxopyrrolidin-3-yl}formamido)ethyl]pyridine-3-carboxamide
• IUPAC传统名: N-[2-({1-[(4-methylphenyl)methyl]-5-oxopyrrolidin-3-yl}formamido)ethyl]pyridine-3-carboxamide
• 别名: N-[2-({[1-(4-methylbenzyl)-5-oxopyrrolidin-3-yl]carbonyl}amino)ethyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.809763
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3306101
• LogD (pH = 7.4): 0.33564666
• Log P: 0.3357115
• 摩尔折射率: 105.5204 cm^3
• 极化性: 40.0568 Å^3
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.35
• LOG S: -3.98
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 7