N-(carbamoylmethyl)-2-[2-methyl-4-oxo-1-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indol-3-yl]acetamide

• ChemBase编号: 672637
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c12c(c(n(c1CCCC2=O)CCc1ccccc1)C)CC(=O)NCC(=O)N
• Canonical SMILES: O=C(Cc1c(C)n(c2c1C(=O)CCC2)CCc1ccccc1)NCC(=O)N
• InChI: InChI=1S/C21H25N3O3/c1-14-16(12-20(27)23-13-19(22)26)21-17(8-5-9-18(21)25)24(14)11-10-15-6-3-2-4-7-15/h2-4,6-7H,5,8-13H2,1H3,(H2,22,26)(H,23,27)
• InChIKey: QFHGQZPWRZYDLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(carbamoylmethyl)-2-[2-methyl-4-oxo-1-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indol-3-yl]acetamide
• IUPAC传统名: N-(carbamoylmethyl)-2-[2-methyl-4-oxo-1-(2-phenylethyl)-6,7-dihydro-5H-indol-3-yl]acetamide
• 别名: N~2~-{[2-methyl-4-oxo-1-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indol-3-yl]acetyl}glycinamide

理论计算性质

JChem

• Acid pKa: 12.888733
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2869966
• LogD (pH = 7.4): 1.2869953
• Log P: 1.2869966
• 摩尔折射率: 104.4643 cm^3
• 极化性: 39.39777 Å^3
• 极化表面积: 94.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.58
• LOG S: -3.28
• 极化表面积: 94.19 Å^2
• 可自由旋转的化学键: 7