N'-(2,5-dimethylphenyl)-N-[2-(1H-indol-3-yl)ethyl]propanediamide

• ChemBase编号: 843198
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: [nH]1cc(c2c1cccc2)CCNC(=O)CC(=O)Nc1c(ccc(c1)C)C
• Canonical SMILES: O=C(CC(=O)Nc1cc(C)ccc1C)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H23N3O2/c1-14-7-8-15(2)19(11-14)24-21(26)12-20(25)22-10-9-16-13-23-18-6-4-3-5-17(16)18/h3-8,11,13,23H,9-10,12H2,1-2H3,(H,22,25)(H,24,26)
• InChIKey: XDVGLLJEXWFTMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(2,5-dimethylphenyl)-N-[2-(1H-indol-3-yl)ethyl]propanediamide
• IUPAC传统名: N'-(2,5-dimethylphenyl)-N-[2-(1H-indol-3-yl)ethyl]propanediamide
• 别名: N-(2,5-dimethylphenyl)-N'-[2-(1H-indol-3-yl)ethyl]malonamide

理论计算性质

JChem

• Acid pKa: 13.188606
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 3.658657
• LogD (pH = 7.4): 3.6586564
• Log P: 3.658657
• 摩尔折射率: 104.5205 cm^3
• 极化性: 40.283394 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: 2.65
• LOG S: -4.01
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 6