2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(2-hydroxyethyl)-N-propylacetamide

• ChemBase编号: 599838
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CC(=O)N(CCO)CCC)Cc1ccccc1
• Canonical SMILES: CCCN(C(=O)CC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C)CCO
• InChI: InChI=1S/C23H28N2O3/c1-3-13-25(14-15-26)21(27)17-23(16-18-9-5-4-6-10-18)19-11-7-8-12-20(19)24(2)22(23)28/h4-12,26H,3,13-17H2,1-2H3
• InChIKey: BORVEZZBIDQPSZ-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-hydroxyethyl)-N-propylacetamide
• IUPAC传统名: 2-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-(2-hydroxyethyl)-N-propylacetamide
• 别名: 2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(2-hydroxyethyl)-N-propylacetamide

理论计算性质

JChem

• Acid pKa: 15.574262
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.567454
• LogD (pH = 7.4): 2.5674543
• Log P: 2.5674543
• 摩尔折射率: 109.9192 cm^3
• 极化性: 42.4695 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.32
• LOG S: -4.81
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 8