2-(7-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-[2-(pyridin-2-ylsulfanyl)ethyl]acetamide

• ChemBase编号: 598496
• 分子式: C18H19N3O2S
• 平均质量: 341.42736
• 单一同位素质量: 341.11979786
• SMILES: N1C(=O)C(c2c1c(ccc2)C)CC(=O)NCCSc1ncccc1
• Canonical SMILES: O=C(CC1C(=O)Nc2c1cccc2C)NCCSc1ccccn1
• InChI: InChI=1S/C18H19N3O2S/c1-12-5-4-6-13-14(18(23)21-17(12)13)11-15(22)19-9-10-24-16-7-2-3-8-20-16/h2-8,14H,9-11H2,1H3,(H,19,22)(H,21,23)
• InChIKey: WXAGWXFLGHIKRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-[2-(pyridin-2-ylsulfanyl)ethyl]acetamide
• IUPAC传统名: 2-(7-methyl-2-oxo-1,3-dihydroindol-3-yl)-N-[2-(pyridin-2-ylsulfanyl)ethyl]acetamide
• 别名: 2-(7-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-[2-(pyridin-2-ylthio)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.884793
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2129848
• LogD (pH = 7.4): 2.2165093
• Log P: 2.2165558
• 摩尔折射率: 97.3936 cm^3
• 极化性: 36.57262 Å^3
• 极化表面积: 71.09 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: 3
• 质子供体: 2
• Log P: 2.19
• LOG S: -3.56
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 6