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

• ChemBase编号: 705517
• 分子式: C23H22N2O2S
• 平均质量: 390.49798
• 单一同位素质量: 390.14019895
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CC(=O)NCc1sccc1)Cc1ccccc1
• Canonical SMILES: O=C(CC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C)NCc1cccs1
• InChI: InChI=1S/C23H22N2O2S/c1-25-20-12-6-5-11-19(20)23(22(25)27,14-17-8-3-2-4-9-17)15-21(26)24-16-18-10-7-13-28-18/h2-13H,14-16H2,1H3,(H,24,26)
• InChIKey: TUKTVQXDNPZJRZ-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-(thiophen-2-ylmethyl)acetamide
• IUPAC传统名: 2-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-(thiophen-2-ylmethyl)acetamide
• 别名: 2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(2-thienylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.362181
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7919042
• LogD (pH = 7.4): 3.7919042
• Log P: 3.7919042
• 摩尔折射率: 110.9601 cm^3
• 极化性: 42.726364 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: 3.74
• LOG S: -5.24
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6