N'-(2,5-dimethylphenyl)-N-[(5-methoxy-1H-indol-2-yl)methyl]propanediamide

• ChemBase编号: 669586
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: [nH]1c(cc2c1ccc(c2)OC)CNC(=O)CC(=O)Nc1c(ccc(c1)C)C
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)CNC(=O)CC(=O)Nc1cc(C)ccc1C
• InChI: InChI=1S/C21H23N3O3/c1-13-4-5-14(2)19(8-13)24-21(26)11-20(25)22-12-16-9-15-10-17(27-3)6-7-18(15)23-16/h4-10,23H,11-12H2,1-3H3,(H,22,25)(H,24,26)
• InChIKey: DNMJNGHQGWCOPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(2,5-dimethylphenyl)-N-[(5-methoxy-1H-indol-2-yl)methyl]propanediamide
• IUPAC传统名: N'-(2,5-dimethylphenyl)-N-[(5-methoxy-1H-indol-2-yl)methyl]propanediamide
• 别名: N-(2,5-dimethylphenyl)-N'-[(5-methoxy-1H-indol-2-yl)methyl]malonamide

理论计算性质

JChem

• Acid pKa: 13.171387
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.132326
• LogD (pH = 7.4): 3.1323252
• Log P: 3.132326
• 摩尔折射率: 106.1062 cm^3
• 极化性: 40.940346 Å^3
• 极化表面积: 83.22 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: 3
• 质子供体: 3
• Log P: 2.45
• LOG S: -3.96
• 极化表面积: 83.22 Å^2
• 可自由旋转的化学键: 6