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

• ChemBase编号: 745867
• 分子式: C24H26N2O2
• 平均质量: 374.47544
• 单一同位素质量: 374.19942808
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CCC(=O)NC1CC=CC1)Cc1ccccc1
• Canonical SMILES: O=C(NC1CC=CC1)CCC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C
• InChI: InChI=1S/C24H26N2O2/c1-26-21-14-8-7-13-20(21)24(23(26)28,17-18-9-3-2-4-10-18)16-15-22(27)25-19-11-5-6-12-19/h2-10,13-14,19H,11-12,15-17H2,1H3,(H,25,27)
• InChIKey: ANXSSGMFOPVEOO-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-(cyclopent-3-en-1-yl)propanamide
• IUPAC传统名: 3-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-(cyclopent-3-en-1-yl)propanamide
• 别名: 3-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-cyclopent-3-en-1-ylpropanamide

理论计算性质

JChem

• Acid pKa: 15.674611
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5918984
• LogD (pH = 7.4): 3.5918987
• Log P: 3.5918987
• 摩尔折射率: 111.5884 cm^3
• 极化性: 42.732697 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: 3.62
• LOG S: -5.02
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6