N'-[2-(cyclohexylcarbamoyl)ethyl]-N-[2-(methylsulfanyl)phenyl]butanediamide

• ChemBase编号: 783200
• 分子式: C20H29N3O3S
• 平均质量: 391.52756
• 单一同位素质量: 391.1929628
• SMILES: N(C(=O)CCC(=O)NCCC(=O)NC1CCCCC1)c1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1NC(=O)CCC(=O)NCCC(=O)NC1CCCCC1
• InChI: InChI=1S/C20H29N3O3S/c1-27-17-10-6-5-9-16(17)23-19(25)12-11-18(24)21-14-13-20(26)22-15-7-3-2-4-8-15/h5-6,9-10,15H,2-4,7-8,11-14H2,1H3,(H,21,24)(H,22,26)(H,23,25)
• InChIKey: VKXKGKJGZAOTMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-[2-(cyclohexylcarbamoyl)ethyl]-N-[2-(methylsulfanyl)phenyl]butanediamide
• IUPAC传统名: N'-[2-(cyclohexylcarbamoyl)ethyl]-N-[2-(methylsulfanyl)phenyl]succinamide
• 别名: N-[3-(cyclohexylamino)-3-oxopropyl]-N'-[2-(methylthio)phenyl]succinamide

理论计算性质

JChem

• Acid pKa: 13.131321
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.0117695
• LogD (pH = 7.4): 2.0117688
• Log P: 2.0117695
• 摩尔折射率: 109.8092 cm^3
• 极化性: 42.05106 Å^3
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.51
• LOG S: -4.2
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 9