N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-4-[(2-methylpropanamido)methyl]benzamide

• ChemBase编号: 843537
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: [nH]1c(c(c2c1ccc(c2)CNC(=O)c1ccc(CNC(=O)C(C)C)cc1)C)C
• Canonical SMILES: O=C(C(C)C)NCc1ccc(cc1)C(=O)NCc1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C23H27N3O2/c1-14(2)22(27)24-12-17-5-8-19(9-6-17)23(28)25-13-18-7-10-21-20(11-18)15(3)16(4)26-21/h5-11,14,26H,12-13H2,1-4H3,(H,24,27)(H,25,28)
• InChIKey: MQAUCMGDSHWTSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-4-[(2-methylpropanamido)methyl]benzamide
• IUPAC传统名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-4-[(2-methylpropanamido)methyl]benzamide
• 别名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-4-[(isobutyrylamino)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.732623
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 3.771917
• LogD (pH = 7.4): 3.771917
• Log P: 3.771917
• 摩尔折射率: 113.0417 cm^3
• 极化性: 43.751404 Å^3
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 3.19
• LOG S: -4.68
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 6