N-[2-(methylsulfanyl)phenyl]-N'-(pyridin-2-ylmethyl)butanediamide

• ChemBase编号: 846071
• 分子式: C17H19N3O2S
• 平均质量: 329.41666
• 单一同位素质量: 329.11979786
• SMILES: N(C(=O)CCC(=O)NCc1ncccc1)c1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1NC(=O)CCC(=O)NCc1ccccn1
• InChI: InChI=1S/C17H19N3O2S/c1-23-15-8-3-2-7-14(15)20-17(22)10-9-16(21)19-12-13-6-4-5-11-18-13/h2-8,11H,9-10,12H2,1H3,(H,19,21)(H,20,22)
• InChIKey: RNRQBRCNIFOJGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(methylsulfanyl)phenyl]-N'-(pyridin-2-ylmethyl)butanediamide
• IUPAC传统名: N-[2-(methylsulfanyl)phenyl]-N'-(pyridin-2-ylmethyl)succinamide
• 别名: N-[2-(methylthio)phenyl]-N'-(pyridin-2-ylmethyl)succinamide

理论计算性质

JChem

• Acid pKa: 13.129347
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6510595
• LogD (pH = 7.4): 1.6688099
• Log P: 1.6690421
• 摩尔折射率: 93.2256 cm^3
• 极化性: 35.521877 Å^3
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.26
• LOG S: -1.38
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 7