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

• ChemBase编号: 429149
• 分子式: C23H24N4O2
• 平均质量: 388.46226
• 单一同位素质量: 388.18992603
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CC(=O)NCCc1ncc[nH]1)Cc1ccccc1
• Canonical SMILES: O=C(CC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C)NCCc1[nH]ccn1
• InChI: InChI=1S/C23H24N4O2/c1-27-19-10-6-5-9-18(19)23(22(27)29,15-17-7-3-2-4-8-17)16-21(28)26-12-11-20-24-13-14-25-20/h2-10,13-14H,11-12,15-16H2,1H3,(H,24,25)(H,26,28)
• InChIKey: MGEVIHBQJBEQKB-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-[2-(1H-imidazol-2-yl)ethyl]acetamide
• IUPAC传统名: 2-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-[2-(1H-imidazol-2-yl)ethyl]acetamide
• 别名: 2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-[2-(1H-imidazol-2-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.946116
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2805924
• LogD (pH = 7.4): 2.0204654
• Log P: 2.070732
• 摩尔折射率: 111.0514 cm^3
• 极化性: 42.73338 Å^3
• 极化表面积: 78.09 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: 1.99
• LOG S: -3.73
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 7