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

• ChemBase编号: 593769
• 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)(CC(=O)NC1(CC1)C(C)C)Cc1ccccc1
• Canonical SMILES: O=C(CC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C)NC1(CC1)C(C)C
• InChI: InChI=1S/C24H28N2O2/c1-17(2)24(13-14-24)25-21(27)16-23(15-18-9-5-4-6-10-18)19-11-7-8-12-20(19)26(3)22(23)28/h4-12,17H,13-16H2,1-3H3,(H,25,27)
• InChIKey: SPQXUNZYSSUMEP-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-(propan-2-yl)cyclopropyl]acetamide
• IUPAC传统名: 2-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-(1-isopropylcyclopropyl)acetamide
• 别名: 2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(1-isopropylcyclopropyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.583062
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.788186
• LogD (pH = 7.4): 3.7881863
• Log P: 3.7881863
• 摩尔折射率: 110.3026 cm^3
• 极化性: 42.97113 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.06
• LOG S: -5.41
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6