N-{[4-(aminomethyl)phenyl]methyl}-2-(4,6-dimethyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetamide

• ChemBase编号: 390518
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: C1(=O)Nc2c(C1CC(=O)NCc1ccc(cc1)CN)c(cc(c2)C)C
• Canonical SMILES: NCc1ccc(cc1)CNC(=O)CC1C(=O)Nc2c1c(C)cc(c2)C
• InChI: InChI=1S/C20H23N3O2/c1-12-7-13(2)19-16(20(25)23-17(19)8-12)9-18(24)22-11-15-5-3-14(10-21)4-6-15/h3-8,16H,9-11,21H2,1-2H3,(H,22,24)(H,23,25)
• InChIKey: GNUSCUIOVFZDHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(aminomethyl)phenyl]methyl}-2-(4,6-dimethyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetamide
• IUPAC传统名: N-{[4-(aminomethyl)phenyl]methyl}-2-(4,6-dimethyl-2-oxo-1,3-dihydroindol-3-yl)acetamide
• 别名: N-[4-(aminomethyl)benzyl]-2-(4,6-dimethyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.853073
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.9546023
• LogD (pH = 7.4): -0.014492897
• Log P: 2.0331812
• 摩尔折射率: 100.3131 cm^3
• 极化性: 37.693 Å^3
• 极化表面积: 84.22 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: 3
• Log P: 1.77
• LOG S: -3.18
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 5