N-cyclopropyl-N-(1H-indol-5-ylmethyl)-N'-(4-methylphenyl)propanediamide

• ChemBase编号: 777812
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: C(=O)(N(C1CC1)Cc1cc2c([nH]cc2)cc1)CC(=O)Nc1ccc(cc1)C
• Canonical SMILES: O=C(CC(=O)N(C1CC1)Cc1ccc2c(c1)cc[nH]2)Nc1ccc(cc1)C
• InChI: InChI=1S/C22H23N3O2/c1-15-2-5-18(6-3-15)24-21(26)13-22(27)25(19-7-8-19)14-16-4-9-20-17(12-16)10-11-23-20/h2-6,9-12,19,23H,7-8,13-14H2,1H3,(H,24,26)
• InChIKey: IXZIBNNBKUQXJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-(1H-indol-5-ylmethyl)-N'-(4-methylphenyl)propanediamide
• IUPAC传统名: N-cyclopropyl-N-(1H-indol-5-ylmethyl)-N'-(4-methylphenyl)propanediamide
• 别名: N-cyclopropyl-N-(1H-indol-5-ylmethyl)-N'-(4-methylphenyl)malonamide

理论计算性质

JChem

• Acid pKa: 13.142625
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.5458152
• LogD (pH = 7.4): 3.5458145
• Log P: 3.5458152
• 摩尔折射率: 106.8322 cm^3
• 极化性: 41.468685 Å^3
• 极化表面积: 65.2 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: 2
• Log P: 3.19
• LOG S: -4.56
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 6