N-[2-(6-methylpyridin-2-yl)ethyl]-N'-[2-(methylsulfanyl)phenyl]butanediamide

• ChemBase编号: 440751
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: N(C(=O)CCC(=O)NCCc1nc(ccc1)C)c1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1NC(=O)CCC(=O)NCCc1cccc(n1)C
• InChI: InChI=1S/C19H23N3O2S/c1-14-6-5-7-15(21-14)12-13-20-18(23)10-11-19(24)22-16-8-3-4-9-17(16)25-2/h3-9H,10-13H2,1-2H3,(H,20,23)(H,22,24)
• InChIKey: HOKZJVRLPDZKRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(6-methylpyridin-2-yl)ethyl]-N'-[2-(methylsulfanyl)phenyl]butanediamide
• IUPAC传统名: N-[2-(6-methylpyridin-2-yl)ethyl]-N'-[2-(methylsulfanyl)phenyl]succinamide
• 别名: N-[2-(6-methylpyridin-2-yl)ethyl]-N'-[2-(methylthio)phenyl]succinamide

理论计算性质

JChem

• Acid pKa: 13.1321335
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8485023
• LogD (pH = 7.4): 2.034435
• Log P: 2.037425
• 摩尔折射率: 102.5165 cm^3
• 极化性: 39.12903 Å^3
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.94
• LOG S: -2.17
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 8