1-(pyridin-2-ylmethyl)-4-{[2-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one

• ChemBase编号: 434144
• 分子式: C19H20F3N3O
• 平均质量: 363.3768096
• 单一同位素质量: 363.15584694
• SMILES: N1(C(=O)CCN(Cc2ncccc2)CC1)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C1CCN(CCN1Cc1ccccc1C(F)(F)F)Cc1ccccn1
• InChI: InChI=1S/C19H20F3N3O/c20-19(21,22)17-7-2-1-5-15(17)13-25-12-11-24(10-8-18(25)26)14-16-6-3-4-9-23-16/h1-7,9H,8,10-14H2
• InChIKey: GRDYPOQUEPPKCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyridin-2-ylmethyl)-4-{[2-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one
• IUPAC传统名: 1-(pyridin-2-ylmethyl)-4-{[2-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one
• 别名: 1-(2-pyridinylmethyl)-4-[2-(trifluoromethyl)benzyl]-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.672553
• LogD (pH = 7.4): 2.528855
• Log P: 2.5646443
• 摩尔折射率: 92.9385 cm^3
• 极化性: 34.923195 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.85
• LOG S: -1.81
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4