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

• ChemBase编号: 540120
• 分子式: C23H24N2O2
• 平均质量: 360.44886
• 单一同位素质量: 360.18377802
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CC(=O)NC1CC=CC1)Cc1ccccc1
• Canonical SMILES: O=C(CC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C)NC1CC=CC1
• InChI: InChI=1S/C23H24N2O2/c1-25-20-14-8-7-13-19(20)23(22(25)27,15-17-9-3-2-4-10-17)16-21(26)24-18-11-5-6-12-18/h2-10,13-14,18H,11-12,15-16H2,1H3,(H,24,26)
• InChIKey: GRPQIIGLOMPSJH-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-(cyclopent-3-en-1-yl)acetamide
• IUPAC传统名: 2-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-(cyclopent-3-en-1-yl)acetamide
• 别名: 2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-cyclopent-3-en-1-ylacetamide

理论计算性质

JChem

• Acid pKa: 15.6145315
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.14733
• LogD (pH = 7.4): 3.14733
• Log P: 3.14733
• 摩尔折射率: 106.9874 cm^3
• 极化性: 40.888363 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: 3.36
• LOG S: -4.7
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5