3-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(3-hydroxypropyl)-N-methylpropanamide

• ChemBase编号: 615942
• 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)(CCC(=O)N(CCCO)C)Cc1ccccc1
• Canonical SMILES: OCCCN(C(=O)CCC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C)C
• InChI: InChI=1S/C23H28N2O3/c1-24(15-8-16-26)21(27)13-14-23(17-18-9-4-3-5-10-18)19-11-6-7-12-20(19)25(2)22(23)28/h3-7,9-12,26H,8,13-17H2,1-2H3
• InChIKey: NAPVODLICHXUKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(3-hydroxypropyl)-N-methylpropanamide
• IUPAC传统名: 3-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-(3-hydroxypropyl)-N-methylpropanamide
• 别名: 3-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(3-hydroxypropyl)-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 15.93254
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.192652
• LogD (pH = 7.4): 2.1926522
• Log P: 2.1926522
• 摩尔折射率: 110.113 cm^3
• 极化性: 42.46957 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: 2.42
• LOG S: -4.04
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 8