2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(1H-imidazol-2-ylmethyl)-N-methylacetamide

• ChemBase编号: 683340
• 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)N(Cc1ncc[nH]1)C)Cc1ccccc1
• Canonical SMILES: CN(C(=O)CC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C)Cc1[nH]ccn1
• InChI: InChI=1S/C23H24N4O2/c1-26(16-20-24-12-13-25-20)21(28)15-23(14-17-8-4-3-5-9-17)18-10-6-7-11-19(18)27(2)22(23)29/h3-13H,14-16H2,1-2H3,(H,24,25)
• InChIKey: GOFFBSYCOJJRTJ-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-(1H-imidazol-2-ylmethyl)-N-methylacetamide
• IUPAC传统名: 2-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-(1H-imidazol-2-ylmethyl)-N-methylacetamide
• 别名: 2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(1H-imidazol-2-ylmethyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 12.607375
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4270064
• LogD (pH = 7.4): 2.0326731
• Log P: 2.0573955
• 摩尔折射率: 111.2487 cm^3
• 极化性: 42.732265 Å^3
• 极化表面积: 69.3 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: 3
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.85
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 6