2-methyl-1-[5-(trifluoromethyl)pyridin-2-yl]-1,4-diazepan-5-one

• ChemBase编号: 653660
• 分子式: C12H14F3N3O
• 平均质量: 273.2542696
• 单一同位素质量: 273.10889674
• SMILES: N1(c2ncc(C(F)(F)F)cc2)CCC(=O)NCC1C
• Canonical SMILES: O=C1NCC(N(CC1)c1ccc(cn1)C(F)(F)F)C
• InChI: InChI=1S/C12H14F3N3O/c1-8-6-17-11(19)4-5-18(8)10-3-2-9(7-16-10)12(13,14)15/h2-3,7-8H,4-6H2,1H3,(H,17,19)
• InChIKey: YAPRTRMUSHILFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-[5-(trifluoromethyl)pyridin-2-yl]-1,4-diazepan-5-one
• IUPAC传统名: 2-methyl-1-[5-(trifluoromethyl)pyridin-2-yl]-1,4-diazepan-5-one
• 别名: 2-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 12.436274
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5359384
• LogD (pH = 7.4): 1.7099155
• Log P: 1.7127029
• 摩尔折射率: 64.5696 cm^3
• 极化性: 23.324286 Å^3
• 极化表面积: 45.23 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: 2
• 质子供体: 1
• Log P: 1.45
• LOG S: -2.43
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 2