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

• ChemBase编号: 514488
• 分子式: C17H24N2O3S
• 平均质量: 336.44906
• 单一同位素质量: 336.15076364
• SMILES: N(C(=O)CCC(=O)NCC1OCCCC1)c1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1NC(=O)CCC(=O)NCC1CCCCO1
• InChI: InChI=1S/C17H24N2O3S/c1-23-15-8-3-2-7-14(15)19-17(21)10-9-16(20)18-12-13-6-4-5-11-22-13/h2-3,7-8,13H,4-6,9-12H2,1H3,(H,18,20)(H,19,21)
• InChIKey: XPQJEFKDJIYLQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.132438
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9439272
• LogD (pH = 7.4): 1.9439265
• Log P: 1.9439272
• 摩尔折射率: 94.1478 cm^3
• 极化性: 36.008476 Å^3
• 极化表面积: 67.43 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: 2.12
• LOG S: -3.47
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 7