3-({[1-(carbamoylmethyl)-2-methyl-1H-indol-3-yl]methyl}amino)-N-(2,5-dimethylphenyl)propanamide

• ChemBase编号: 704665
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: n1(c(c(c2c1cccc2)CNCCC(=O)Nc1c(ccc(c1)C)C)C)CC(=O)N
• Canonical SMILES: O=C(Nc1cc(C)ccc1C)CCNCc1c(C)n(c2c1cccc2)CC(=O)N
• InChI: InChI=1S/C23H28N4O2/c1-15-8-9-16(2)20(12-15)26-23(29)10-11-25-13-19-17(3)27(14-22(24)28)21-7-5-4-6-18(19)21/h4-9,12,25H,10-11,13-14H2,1-3H3,(H2,24,28)(H,26,29)
• InChIKey: XAYQDMDXVNUJFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[1-(carbamoylmethyl)-2-methyl-1H-indol-3-yl]methyl}amino)-N-(2,5-dimethylphenyl)propanamide
• IUPAC传统名: 3-({[1-(carbamoylmethyl)-2-methylindol-3-yl]methyl}amino)-N-(2,5-dimethylphenyl)propanamide
• 别名: 3-({[1-(2-amino-2-oxoethyl)-2-methyl-1H-indol-3-yl]methyl}amino)-N-(2,5-dimethylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.301292
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.23173314
• LogD (pH = 7.4): 1.0296705
• Log P: 2.9007754
• 摩尔折射率: 117.4894 cm^3
• 极化性: 45.413063 Å^3
• 极化表面积: 89.15 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: 3
• 质子供体: 3
• Log P: 2.71
• LOG S: -4.38
• 极化表面积: 89.15 Å^2
• 可自由旋转的化学键: 8