N-(4-{[(1-cycloheptyl-5-oxopyrrolidin-3-yl)amino]methyl}phenyl)acetamide

• ChemBase编号: 645740
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: N1(C(=O)CC(C1)NCc1ccc(NC(=O)C)cc1)C1CCCCCC1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CNC1CC(=O)N(C1)C1CCCCCC1
• InChI: InChI=1S/C20H29N3O2/c1-15(24)22-17-10-8-16(9-11-17)13-21-18-12-20(25)23(14-18)19-6-4-2-3-5-7-19/h8-11,18-19,21H,2-7,12-14H2,1H3,(H,22,24)
• InChIKey: ICWTZVQZIDSESG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[(1-cycloheptyl-5-oxopyrrolidin-3-yl)amino]methyl}phenyl)acetamide
• IUPAC传统名: N-(4-{[(1-cycloheptyl-5-oxopyrrolidin-3-yl)amino]methyl}phenyl)acetamide
• 别名: N-(4-{[(1-cycloheptyl-5-oxo-3-pyrrolidinyl)amino]methyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.355123
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.5633218
• LogD (pH = 7.4): 1.1027409
• Log P: 2.2567918
• 摩尔折射率: 99.885 cm^3
• 极化性: 38.57909 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 3.22
• LOG S: -3.29
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5