2-(hydroxymethyl)-N-[3-(methylsulfanyl)phenyl]azepane-1-carboxamide

• ChemBase编号: 496726
• 分子式: C15H22N2O2S
• 平均质量: 294.41238
• 单一同位素质量: 294.14019895
• SMILES: C(=O)(N1C(CO)CCCCC1)Nc1cc(SC)ccc1
• Canonical SMILES: CSc1cccc(c1)NC(=O)N1CCCCCC1CO
• InChI: InChI=1S/C15H22N2O2S/c1-20-14-8-5-6-12(10-14)16-15(19)17-9-4-2-3-7-13(17)11-18/h5-6,8,10,13,18H,2-4,7,9,11H2,1H3,(H,16,19)
• InChIKey: UNCBIDBZHGMFKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(hydroxymethyl)-N-[3-(methylsulfanyl)phenyl]azepane-1-carboxamide
• IUPAC传统名: 2-(hydroxymethyl)-N-[3-(methylsulfanyl)phenyl]azepane-1-carboxamide
• 别名: 2-(hydroxymethyl)-N-[3-(methylthio)phenyl]azepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.157375
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.6175797
• LogD (pH = 7.4): 2.617579
• Log P: 2.6175797
• 摩尔折射率: 84.8555 cm^3
• 极化性: 32.167213 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.95
• LOG S: -3.01
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3