N-methyl-2-(pyridin-4-ylsulfanyl)-N-(quinolin-6-ylmethyl)acetamide

• ChemBase编号: 819391
• 分子式: C18H17N3OS
• 平均质量: 323.41208
• 单一同位素质量: 323.10923318
• SMILES: C(=O)(N(Cc1cc2c(nccc2)cc1)C)CSc1ccncc1
• Canonical SMILES: O=C(N(Cc1ccc2c(c1)cccn2)C)CSc1ccncc1
• InChI: InChI=1S/C18H17N3OS/c1-21(18(22)13-23-16-6-9-19-10-7-16)12-14-4-5-17-15(11-14)3-2-8-20-17/h2-11H,12-13H2,1H3
• InChIKey: RYKMATGIBHXITM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(pyridin-4-ylsulfanyl)-N-(quinolin-6-ylmethyl)acetamide
• IUPAC传统名: N-methyl-2-(pyridin-4-ylsulfanyl)-N-(quinolin-6-ylmethyl)acetamide
• 别名: N-methyl-2-(pyridin-4-ylthio)-N-(quinolin-6-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 18.834846
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9347099
• LogD (pH = 7.4): 2.0710096
• Log P: 2.0729773
• 摩尔折射率: 93.0417 cm^3
• 极化性: 37.282787 Å^3
• 极化表面积: 46.09 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: 3
• 质子供体: 0
• Log P: 1.65
• LOG S: -2.97
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5