2-(6-hydroxy-1,4-oxazepan-4-yl)-6-(trifluoromethyl)pyridine-3-carboxamide

• ChemBase编号: 469210
• 分子式: C12H14F3N3O3
• 平均质量: 305.2530696
• 单一同位素质量: 305.09872598
• SMILES: c1(c(C(=O)N)ccc(n1)C(F)(F)F)N1CC(O)COCC1
• Canonical SMILES: OC1COCCN(C1)c1nc(ccc1C(=O)N)C(F)(F)F
• InChI: InChI=1S/C12H14F3N3O3/c13-12(14,15)9-2-1-8(10(16)20)11(17-9)18-3-4-21-6-7(19)5-18/h1-2,7,19H,3-6H2,(H2,16,20)
• InChIKey: OYLBEUPOIRKBDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-hydroxy-1,4-oxazepan-4-yl)-6-(trifluoromethyl)pyridine-3-carboxamide
• IUPAC传统名: 2-(6-hydroxy-1,4-oxazepan-4-yl)-6-(trifluoromethyl)pyridine-3-carboxamide
• 别名: 2-(6-hydroxy-1,4-oxazepan-4-yl)-6-(trifluoromethyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.441103
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.72354054
• LogD (pH = 7.4): 0.7235782
• Log P: 0.7235785
• 摩尔折射率: 68.3603 cm^3
• 极化性: 24.641521 Å^3
• 极化表面积: 88.68 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.64
• LOG S: -1.97
• 极化表面积: 88.68 Å^2
• 可自由旋转的化学键: 3