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

• ChemBase编号: 827398
• 分子式: C22H24N2O2
• 平均质量: 348.43816
• 单一同位素质量: 348.18377802
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CCC(=O)NC1CC1)Cc1ccccc1
• Canonical SMILES: O=C(NC1CC1)CCC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C
• InChI: InChI=1S/C22H24N2O2/c1-24-19-10-6-5-9-18(19)22(21(24)26,15-16-7-3-2-4-8-16)14-13-20(25)23-17-11-12-17/h2-10,17H,11-15H2,1H3,(H,23,25)
• InChIKey: CNZUTBSXHMCHAG-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-cyclopropylpropanamide
• IUPAC传统名: 3-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-cyclopropylpropanamide
• 别名: 3-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-cyclopropylpropanamide

理论计算性质

JChem

• Acid pKa: 15.648419
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.064683
• LogD (pH = 7.4): 3.064683
• Log P: 3.064683
• 摩尔折射率: 101.2698 cm^3
• 极化性: 39.28357 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: 2.9
• LOG S: -4.22
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6