N-methyl-2-(6-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(thiophen-3-ylmethyl)acetamide

• ChemBase编号: 736480
• 分子式: C17H18N2O2S
• 平均质量: 314.40202
• 单一同位素质量: 314.10889883
• SMILES: C1(=O)Nc2c(C1CC(=O)N(Cc1cscc1)C)ccc(c2)C
• Canonical SMILES: O=C1Nc2c(C1CC(=O)N(Cc1cscc1)C)ccc(c2)C
• InChI: InChI=1S/C17H18N2O2S/c1-11-3-4-13-14(17(21)18-15(13)7-11)8-16(20)19(2)9-12-5-6-22-10-12/h3-7,10,14H,8-9H2,1-2H3,(H,18,21)
• InChIKey: LIEVKTWUYWNQMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(6-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(thiophen-3-ylmethyl)acetamide
• IUPAC传统名: N-methyl-2-(6-methyl-2-oxo-1,3-dihydroindol-3-yl)-N-(thiophen-3-ylmethyl)acetamide
• 别名: N-methyl-2-(6-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(3-thienylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.804612
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3981092
• LogD (pH = 7.4): 2.3981078
• Log P: 2.3981094
• 摩尔折射率: 88.801 cm^3
• 极化性: 33.06441 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.33
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4