N-(1,4-oxazepan-6-ylmethyl)-3-(trifluoromethyl)pyridin-2-amine

• ChemBase编号: 849716
• 分子式: C12H16F3N3O
• 平均质量: 275.2701496
• 单一同位素质量: 275.12454681
• SMILES: C(c1c(NCC2CNCCOC2)nccc1)(F)(F)F
• Canonical SMILES: FC(c1cccnc1NCC1CNCCOC1)(F)F
• InChI: InChI=1S/C12H16F3N3O/c13-12(14,15)10-2-1-3-17-11(10)18-7-9-6-16-4-5-19-8-9/h1-3,9,16H,4-8H2,(H,17,18)
• InChIKey: NDBDTWNHFWNFQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,4-oxazepan-6-ylmethyl)-3-(trifluoromethyl)pyridin-2-amine
• IUPAC传统名: N-(1,4-oxazepan-6-ylmethyl)-3-(trifluoromethyl)pyridin-2-amine
• 别名: N-(1,4-oxazepan-6-ylmethyl)-3-(trifluoromethyl)pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 18.933695
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3848453
• LogD (pH = 7.4): -0.9385255
• Log P: 1.1715395
• 摩尔折射率: 66.7384 cm^3
• 极化性: 24.270561 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: 1.79
• LOG S: -1.73
• 极化表面积: 46.18 Å^2
• 可自由旋转的化学键: 3