N'-[2-(cyclohex-1-en-1-yl)ethyl]-N-[2-(methylsulfanyl)phenyl]butanediamide

• ChemBase编号: 778789
• 分子式: C19H26N2O2S
• 平均质量: 346.48694
• 单一同位素质量: 346.17149908
• SMILES: N(C(=O)CCC(=O)NCCC1=CCCCC1)c1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1NC(=O)CCC(=O)NCCC1=CCCCC1
• InChI: InChI=1S/C19H26N2O2S/c1-24-17-10-6-5-9-16(17)21-19(23)12-11-18(22)20-14-13-15-7-3-2-4-8-15/h5-7,9-10H,2-4,8,11-14H2,1H3,(H,20,22)(H,21,23)
• InChIKey: XXXIJNZZTQLENC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-[2-(cyclohex-1-en-1-yl)ethyl]-N-[2-(methylsulfanyl)phenyl]butanediamide
• IUPAC传统名: N'-[2-(cyclohex-1-en-1-yl)ethyl]-N-[2-(methylsulfanyl)phenyl]succinamide
• 别名: N-(2-cyclohex-1-en-1-ylethyl)-N'-[2-(methylthio)phenyl]succinamide

理论计算性质

JChem

• Acid pKa: 13.133206
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.156088
• LogD (pH = 7.4): 3.1560874
• Log P: 3.1560884
• 摩尔折射率: 102.5651 cm^3
• 极化性: 38.749023 Å^3
• 极化表面积: 58.2 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: 2
• 质子供体: 2
• Log P: 3.54
• LOG S: -4.75
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 8