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

• ChemBase编号: 394238
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: n1(ccc2c1cccc2)CC(NC(=O)CC(=O)Nc1c(ccc(c1)C)C)C
• Canonical SMILES: CC(Cn1ccc2c1cccc2)NC(=O)CC(=O)Nc1cc(C)ccc1C
• InChI: InChI=1S/C22H25N3O2/c1-15-8-9-16(2)19(12-15)24-22(27)13-21(26)23-17(3)14-25-11-10-18-6-4-5-7-20(18)25/h4-12,17H,13-14H2,1-3H3,(H,23,26)(H,24,27)
• InChIKey: RCDMEHSRTMHIJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.177066
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.087495
• LogD (pH = 7.4): 4.087494
• Log P: 4.087495
• 摩尔折射率: 108.5574 cm^3
• 极化性: 42.129646 Å^3
• 极化表面积: 63.13 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: 3.65
• LOG S: -4.96
• 极化表面积: 63.13 Å^2
• 可自由旋转的化学键: 6