N-[4-chloro-2-(trifluoromethyl)phenyl]-6-hydroxy-1,4-oxazepane-4-carboxamide

• ChemBase编号: 841021
• 分子式: C13H14ClF3N2O3
• 平均质量: 338.7100696
• 单一同位素质量: 338.06450466
• SMILES: c1(C(F)(F)F)c(NC(=O)N2CC(O)COCC2)ccc(c1)Cl
• Canonical SMILES: OC1COCCN(C1)C(=O)Nc1ccc(cc1C(F)(F)F)Cl
• InChI: InChI=1S/C13H14ClF3N2O3/c14-8-1-2-11(10(5-8)13(15,16)17)18-12(21)19-3-4-22-7-9(20)6-19/h1-2,5,9,20H,3-4,6-7H2,(H,18,21)
• InChIKey: MBLOLNSYFCBNCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-chloro-2-(trifluoromethyl)phenyl]-6-hydroxy-1,4-oxazepane-4-carboxamide
• IUPAC传统名: N-[4-chloro-2-(trifluoromethyl)phenyl]-6-hydroxy-1,4-oxazepane-4-carboxamide
• 别名: N-[4-chloro-2-(trifluoromethyl)phenyl]-6-hydroxy-1,4-oxazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.1130295
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9578204
• LogD (pH = 7.4): 1.9578125
• Log P: 1.9578205
• 摩尔折射率: 75.2066 cm^3
• 极化性: 27.588026 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.01
• LOG S: -3.39
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 2