N-[2-(1H-indol-3-yl)ethyl]-N'-[2-(propan-2-yl)phenyl]butanediamide

• ChemBase编号: 781322
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: [nH]1cc(c2c1cccc2)CCNC(=O)CCC(=O)Nc1c(C(C)C)cccc1
• Canonical SMILES: O=C(CCC(=O)Nc1ccccc1C(C)C)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H27N3O2/c1-16(2)18-7-3-6-10-21(18)26-23(28)12-11-22(27)24-14-13-17-15-25-20-9-5-4-8-19(17)20/h3-10,15-16,25H,11-14H2,1-2H3,(H,24,27)(H,26,28)
• InChIKey: DFIOCZGCSWRYBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-3-yl)ethyl]-N'-[2-(propan-2-yl)phenyl]butanediamide
• IUPAC传统名: N-[2-(1H-indol-3-yl)ethyl]-N'-(2-isopropylphenyl)succinamide
• 别名: N-[2-(1H-indol-3-yl)ethyl]-N'-(2-isopropylphenyl)succinamide

理论计算性质

JChem

• Acid pKa: 14.185337
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 3.8094578
• LogD (pH = 7.4): 3.8094578
• Log P: 3.8094578
• 摩尔折射率: 113.1781 cm^3
• 极化性: 44.052258 Å^3
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 3.1
• LOG S: -4.6
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 8