4-(pyridin-2-ylmethyl)-1-{[3-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one

• ChemBase编号: 489451
• 分子式: C19H20F3N3O
• 平均质量: 363.3768096
• 单一同位素质量: 363.15584694
• SMILES: N1(C(=O)CCN(Cc2cc(C(F)(F)F)ccc2)CC1)Cc1ncccc1
• Canonical SMILES: O=C1CCN(CCN1Cc1ccccn1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H20F3N3O/c20-19(21,22)16-5-3-4-15(12-16)13-24-9-7-18(26)25(11-10-24)14-17-6-1-2-8-23-17/h1-6,8,12H,7,9-11,13-14H2
• InChIKey: UVKLCZAYCLRPGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(pyridin-2-ylmethyl)-1-{[3-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one
• IUPAC传统名: 4-(pyridin-2-ylmethyl)-1-{[3-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one
• 别名: 4-(2-pyridinylmethyl)-1-[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): 1.511475
• LogD (pH = 7.4): 2.5127451
• Log P: 2.5646443
• 摩尔折射率: 92.9385 cm^3
• 极化性: 34.923203 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: -2.27
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4