4-[2-(trifluoromethyl)-1H-1,3-benzodiazole-5-carbonyl]-1,4-oxazepan-6-ol

• ChemBase编号: 598825
• 分子式: C14H14F3N3O3
• 平均质量: 329.2744696
• 单一同位素质量: 329.09872598
• SMILES: c1(nc2c([nH]1)ccc(C(=O)N1CC(O)COCC1)c2)C(F)(F)F
• Canonical SMILES: OC1COCCN(C1)C(=O)c1ccc2c(c1)nc([nH]2)C(F)(F)F
• InChI: InChI=1S/C14H14F3N3O3/c15-14(16,17)13-18-10-2-1-8(5-11(10)19-13)12(22)20-3-4-23-7-9(21)6-20/h1-2,5,9,21H,3-4,6-7H2,(H,18,19)
• InChIKey: RIHYKSQMYWUPEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(trifluoromethyl)-1H-1,3-benzodiazole-5-carbonyl]-1,4-oxazepan-6-ol
• IUPAC传统名: 4-[2-(trifluoromethyl)-1H-1,3-benzodiazole-5-carbonyl]-1,4-oxazepan-6-ol
• 别名: 4-{[2-(trifluoromethyl)-1H-benzimidazol-5-yl]carbonyl}-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 8.733084
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9636712
• LogD (pH = 7.4): 0.9468014
• Log P: 0.9640544
• 摩尔折射率: 74.3282 cm^3
• 极化性: 28.505535 Å^3
• 极化表面积: 78.45 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: 4
• 质子供体: 2
• Log P: -0.58
• LOG S: -2.42
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 2