3-(hydroxymethyl)-N-[2-(propylsulfanyl)phenyl]morpholine-4-carboxamide

• ChemBase编号: 847036
• 分子式: C15H22N2O3S
• 平均质量: 310.41178
• 单一同位素质量: 310.13511357
• SMILES: C(=O)(N1C(COCC1)CO)Nc1c(SCCC)cccc1
• Canonical SMILES: CCCSc1ccccc1NC(=O)N1CCOCC1CO
• InChI: InChI=1S/C15H22N2O3S/c1-2-9-21-14-6-4-3-5-13(14)16-15(19)17-7-8-20-11-12(17)10-18/h3-6,12,18H,2,7-11H2,1H3,(H,16,19)
• InChIKey: MJZVNWSRGYNNNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(hydroxymethyl)-N-[2-(propylsulfanyl)phenyl]morpholine-4-carboxamide
• IUPAC传统名: 3-(hydroxymethyl)-N-[2-(propylsulfanyl)phenyl]morpholine-4-carboxamide
• 别名: 3-(hydroxymethyl)-N-[2-(propylthio)phenyl]morpholine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.397406
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8796968
• LogD (pH = 7.4): 1.8796928
• Log P: 1.879697
• 摩尔折射率: 86.5088 cm^3
• 极化性: 32.877205 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.95
• LOG S: -2.27
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5