4-hydroxy-4-(hydroxymethyl)-N-[3-methoxy-5-(trifluoromethyl)phenyl]azepane-1-carboxamide

• ChemBase编号: 835314
• 分子式: C16H21F3N2O4
• 平均质量: 362.3441496
• 单一同位素质量: 362.14534182
• SMILES: C(=O)(N1CCC(O)(CO)CCC1)Nc1cc(C(F)(F)F)cc(c1)OC
• Canonical SMILES: COc1cc(NC(=O)N2CCCC(CC2)(O)CO)cc(c1)C(F)(F)F
• InChI: InChI=1S/C16H21F3N2O4/c1-25-13-8-11(16(17,18)19)7-12(9-13)20-14(23)21-5-2-3-15(24,10-22)4-6-21/h7-9,22,24H,2-6,10H2,1H3,(H,20,23)
• InChIKey: JCJHFZGIUUSGIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-4-(hydroxymethyl)-N-[3-methoxy-5-(trifluoromethyl)phenyl]azepane-1-carboxamide
• IUPAC传统名: 4-hydroxy-4-(hydroxymethyl)-N-[3-methoxy-5-(trifluoromethyl)phenyl]azepane-1-carboxamide
• 别名: 4-hydroxy-4-(hydroxymethyl)-N-[3-methoxy-5-(trifluoromethyl)phenyl]azepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.762335
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.1140289
• LogD (pH = 7.4): 1.1140271
• Log P: 1.1140289
• 摩尔折射率: 86.3788 cm^3
• 极化性: 31.704292 Å^3
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.24
• LOG S: -3.75
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 4