N-(1,4-oxazepan-6-ylmethyl)-5-(trifluoromethyl)pyridin-2-amine

• ChemBase编号: 842869
• 分子式: C12H16F3N3O
• 平均质量: 275.2701496
• 单一同位素质量: 275.12454681
• SMILES: C(c1cnc(NCC2CNCCOC2)cc1)(F)(F)F
• Canonical SMILES: FC(c1ccc(nc1)NCC1CNCCOC1)(F)F
• InChI: InChI=1S/C12H16F3N3O/c13-12(14,15)10-1-2-11(18-7-10)17-6-9-5-16-3-4-19-8-9/h1-2,7,9,16H,3-6,8H2,(H,17,18)
• InChIKey: HKJIZBSZPBSBCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,4-oxazepan-6-ylmethyl)-5-(trifluoromethyl)pyridin-2-amine
• IUPAC传统名: N-(1,4-oxazepan-6-ylmethyl)-5-(trifluoromethyl)pyridin-2-amine
• 别名: N-(1,4-oxazepan-6-ylmethyl)-5-(trifluoromethyl)pyridin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2732456
• LogD (pH = 7.4): -0.9353684
• Log P: 1.1715395
• 摩尔折射率: 66.7384 cm^3
• 极化性: 24.269835 Å^3
• 极化表面积: 46.18 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: 3
• 质子供体: 2
• Log P: 1.61
• LOG S: -1.57
• 极化表面积: 46.18 Å^2
• 可自由旋转的化学键: 3