N'-(2,3-dimethylphenyl)-N-(1H-indol-4-ylmethyl)propanediamide

• ChemBase编号: 725411
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: C(=O)(Nc1c(c(ccc1)C)C)CC(=O)NCc1c2c([nH]cc2)ccc1
• Canonical SMILES: O=C(CC(=O)Nc1cccc(c1C)C)NCc1cccc2c1cc[nH]2
• InChI: InChI=1S/C20H21N3O2/c1-13-5-3-7-17(14(13)2)23-20(25)11-19(24)22-12-15-6-4-8-18-16(15)9-10-21-18/h3-10,21H,11-12H2,1-2H3,(H,22,24)(H,23,25)
• InChIKey: AMZDDDOGUPGPDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(2,3-dimethylphenyl)-N-(1H-indol-4-ylmethyl)propanediamide
• IUPAC传统名: N'-(2,3-dimethylphenyl)-N-(1H-indol-4-ylmethyl)propanediamide
• 别名: N-(2,3-dimethylphenyl)-N'-(1H-indol-4-ylmethyl)malonamide

理论计算性质

JChem

• Acid pKa: 13.177997
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 3.369996
• LogD (pH = 7.4): 3.3699954
• Log P: 3.369996
• 摩尔折射率: 99.7655 cm^3
• 极化性: 38.43673 Å^3
• 极化表面积: 73.99 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: 2
• 质子供体: 3
• Log P: 2.38
• LOG S: -3.68
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 5