3-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(1-ethylcyclopropyl)propanamide

• ChemBase编号: 704542
• 分子式: C24H28N2O2
• 平均质量: 376.49132
• 单一同位素质量: 376.21507815
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CCC(=O)NC1(CC1)CC)Cc1ccccc1
• Canonical SMILES: CCC1(CC1)NC(=O)CCC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C
• InChI: InChI=1S/C24H28N2O2/c1-3-23(15-16-23)25-21(27)13-14-24(17-18-9-5-4-6-10-18)19-11-7-8-12-20(19)26(2)22(24)28/h4-12H,3,13-17H2,1-2H3,(H,25,27)
• InChIKey: UZGNETROKLVLAJ-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-(1-ethylcyclopropyl)propanamide
• IUPAC传统名: 3-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-(1-ethylcyclopropyl)propanamide
• 别名: 3-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(1-ethylcyclopropyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.615268
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.8677819
• LogD (pH = 7.4): 3.867782
• Log P: 3.867782
• 摩尔折射率: 110.432 cm^3
• 极化性: 42.9712 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 3.97
• LOG S: -5.33
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7