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

• ChemBase编号: 487704
• 分子式: C21H22N2O2
• 平均质量: 334.41158
• 单一同位素质量: 334.16812795
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CC(=O)NC1CC1)Cc1ccccc1
• Canonical SMILES: O=C(CC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C)NC1CC1
• InChI: InChI=1S/C21H22N2O2/c1-23-18-10-6-5-9-17(18)21(20(23)25,13-15-7-3-2-4-8-15)14-19(24)22-16-11-12-16/h2-10,16H,11-14H2,1H3,(H,22,24)
• InChIKey: DFALATPORGBCEI-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-cyclopropylacetamide
• IUPAC传统名: 2-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-cyclopropylacetamide
• 别名: 2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-cyclopropylacetamide

理论计算性质

JChem

• Acid pKa: 15.583168
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6201143
• LogD (pH = 7.4): 2.6201143
• Log P: 2.6201143
• 摩尔折射率: 96.6688 cm^3
• 极化性: 37.44012 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.64
• LOG S: -3.89
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5