1-(pyridin-3-ylmethyl)-4-{[3-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one

• ChemBase编号: 530989
• 分子式: C19H20F3N3O
• 平均质量: 363.3768096
• 单一同位素质量: 363.15584694
• SMILES: N1(C(=O)CCN(Cc2cnccc2)CC1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C1CCN(CCN1Cc1cccc(c1)C(F)(F)F)Cc1cccnc1
• InChI: InChI=1S/C19H20F3N3O/c20-19(21,22)17-5-1-3-15(11-17)14-25-10-9-24(8-6-18(25)26)13-16-4-2-7-23-12-16/h1-5,7,11-12H,6,8-10,13-14H2
• InChIKey: VJSWUDHOEWUMIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyridin-3-ylmethyl)-4-{[3-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one
• IUPAC传统名: 1-(pyridin-3-ylmethyl)-4-{[3-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one
• 别名: 1-(3-pyridinylmethyl)-4-[3-(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): 0.8284061
• LogD (pH = 7.4): 2.2890582
• Log P: 2.4831724
• 摩尔折射率: 93.4607 cm^3
• 极化性: 34.922394 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: -2.04
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4