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

• ChemBase编号: 588004
• 分子式: C24H30N2O3
• 平均质量: 394.5066
• 单一同位素质量: 394.22564283
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CC(=O)N(CCC(O)(C)C)C)Cc1ccccc1
• Canonical SMILES: CN(C(=O)CC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C)CCC(O)(C)C
• InChI: InChI=1S/C24H30N2O3/c1-23(2,29)14-15-25(3)21(27)17-24(16-18-10-6-5-7-11-18)19-12-8-9-13-20(19)26(4)22(24)28/h5-13,29H,14-17H2,1-4H3
• InChIKey: DFUNBTXGQXVCCH-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-(3-hydroxy-3-methylbutyl)-N-methylacetamide
• IUPAC传统名: 2-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-(3-hydroxy-3-methylbutyl)-N-methylacetamide
• 别名: 2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(3-hydroxy-3-methylbutyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 15.354324
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4452353
• LogD (pH = 7.4): 2.4452353
• Log P: 2.4452353
• 摩尔折射率: 114.569 cm^3
• 极化性: 44.312023 Å^3
• 极化表面积: 60.85 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: 1
• Log P: 2.86
• LOG S: -4.52
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 7