2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-[1-(methoxymethyl)cyclopropyl]-N-methylacetamide

• ChemBase编号: 731995
• 分子式: C24H28N2O3
• 平均质量: 392.49072
• 单一同位素质量: 392.20999277
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CC(=O)N(C1(CC1)COC)C)Cc1ccccc1
• Canonical SMILES: COCC1(CC1)N(C(=O)CC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C)C
• InChI: InChI=1S/C24H28N2O3/c1-25-20-12-8-7-11-19(20)24(22(25)28,15-18-9-5-4-6-10-18)16-21(27)26(2)23(13-14-23)17-29-3/h4-12H,13-17H2,1-3H3
• InChIKey: XXSZBFBFAUKDIX-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-[1-(methoxymethyl)cyclopropyl]-N-methylacetamide
• IUPAC传统名: 2-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-[1-(methoxymethyl)cyclopropyl]-N-methylacetamide
• 别名: 2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-[1-(methoxymethyl)cyclopropyl]-N-methylacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7205834
• LogD (pH = 7.4): 2.7205837
• Log P: 2.7205837
• 摩尔折射率: 112.4986 cm^3
• 极化性: 43.655087 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 2.59
• LOG S: -4.27
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7