2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-[(cyclopropylcarbamoyl)methyl]acetamide

• ChemBase编号: 508655
• 分子式: C23H25N3O3
• 平均质量: 391.4629
• 单一同位素质量: 391.18959168
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CC(=O)NCC(=O)NC1CC1)Cc1ccccc1
• Canonical SMILES: O=C(NC1CC1)CNC(=O)CC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C
• InChI: InChI=1S/C23H25N3O3/c1-26-19-10-6-5-9-18(19)23(22(26)29,13-16-7-3-2-4-8-16)14-20(27)24-15-21(28)25-17-11-12-17/h2-10,17H,11-15H2,1H3,(H,24,27)(H,25,28)
• InChIKey: ACRUXHFFOFUACP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-[(cyclopropylcarbamoyl)methyl]acetamide
• IUPAC传统名: 2-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-[(cyclopropylcarbamoyl)methyl]acetamide
• 别名: 2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-[2-(cyclopropylamino)-2-oxoethyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.990214
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5148311
• LogD (pH = 7.4): 1.5148301
• Log P: 1.5148311
• 摩尔折射率: 109.4723 cm^3
• 极化性: 42.332146 Å^3
• 极化表面积: 78.51 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: 3
• 质子供体: 2
• Log P: 2.15
• LOG S: -3.89
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 7