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

• ChemBase编号: 648196
• 分子式: C23H26N2O2
• 平均质量: 362.46474
• 单一同位素质量: 362.19942808
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CCC(=O)NCC1CC1)Cc1ccccc1
• Canonical SMILES: O=C(CCC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C)NCC1CC1
• InChI: InChI=1S/C23H26N2O2/c1-25-20-10-6-5-9-19(20)23(22(25)27,15-17-7-3-2-4-8-17)14-13-21(26)24-16-18-11-12-18/h2-10,18H,11-16H2,1H3,(H,24,26)
• InChIKey: BCLULKXZWOQGIU-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-(cyclopropylmethyl)propanamide
• IUPAC传统名: 3-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-(cyclopropylmethyl)propanamide
• 别名: 3-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(cyclopropylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.799054
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3796957
• LogD (pH = 7.4): 3.3796957
• Log P: 3.3796957
• 摩尔折射率: 106.0006 cm^3
• 极化性: 41.12725 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: 3.43
• LOG S: -4.77
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7