4-hydroxy-4-(hydroxymethyl)-N-[4-(propylsulfanyl)phenyl]azepane-1-carboxamide

• ChemBase编号: 862475
• 分子式: C17H26N2O3S
• 平均质量: 338.46494
• 单一同位素质量: 338.1664137
• SMILES: C(=O)(N1CCC(O)(CO)CCC1)Nc1ccc(SCCC)cc1
• Canonical SMILES: CCCSc1ccc(cc1)NC(=O)N1CCCC(CC1)(O)CO
• InChI: InChI=1S/C17H26N2O3S/c1-2-12-23-15-6-4-14(5-7-15)18-16(21)19-10-3-8-17(22,13-20)9-11-19/h4-7,20,22H,2-3,8-13H2,1H3,(H,18,21)
• InChIKey: ZTWHSUMXLVRNOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-4-(hydroxymethyl)-N-[4-(propylsulfanyl)phenyl]azepane-1-carboxamide
• IUPAC传统名: 4-hydroxy-4-(hydroxymethyl)-N-[4-(propylsulfanyl)phenyl]azepane-1-carboxamide
• 别名: 4-hydroxy-4-(hydroxymethyl)-N-[4-(propylthio)phenyl]azepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.304556
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.7976213
• LogD (pH = 7.4): 1.7976208
• Log P: 1.7976213
• 摩尔折射率: 96.0226 cm^3
• 极化性: 36.47645 Å^3
• 极化表面积: 72.8 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: 3
• Log P: 1.4
• LOG S: -2.86
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 5