1-methyl-N-({2-[(2-oxopyrrolidin-1-yl)methyl]phenyl}methyl)azepane-2-carboxamide

• ChemBase编号: 713791
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: N1(C(=O)CCC1)Cc1c(CNC(=O)C2N(C)CCCCC2)cccc1
• Canonical SMILES: CN1CCCCCC1C(=O)NCc1ccccc1CN1CCCC1=O
• InChI: InChI=1S/C20H29N3O2/c1-22-12-6-2-3-10-18(22)20(25)21-14-16-8-4-5-9-17(16)15-23-13-7-11-19(23)24/h4-5,8-9,18H,2-3,6-7,10-15H2,1H3,(H,21,25)
• InChIKey: AHWOMRYYSAXCAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-({2-[(2-oxopyrrolidin-1-yl)methyl]phenyl}methyl)azepane-2-carboxamide
• IUPAC传统名: 1-methyl-N-({2-[(2-oxopyrrolidin-1-yl)methyl]phenyl}methyl)azepane-2-carboxamide
• 别名: 1-methyl-N-{2-[(2-oxopyrrolidin-1-yl)methyl]benzyl}azepane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.484288
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9411254
• LogD (pH = 7.4): 0.8329286
• Log P: 1.7115445
• 摩尔折射率: 99.6017 cm^3
• 极化性: 38.587723 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.28
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5