4-propyl-1-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-5-one

• ChemBase编号: 578927
• 分子式: C16H19F3N2O2
• 平均质量: 328.3294696
• 单一同位素质量: 328.13986252
• SMILES: C(=O)(N1CCC(=O)N(CC1)CCC)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CCCN1CCN(CCC1=O)C(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C16H19F3N2O2/c1-2-8-20-10-11-21(9-7-14(20)22)15(23)12-3-5-13(6-4-12)16(17,18)19/h3-6H,2,7-11H2,1H3
• InChIKey: OQLDEQYVPBLNQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-propyl-1-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-propyl-1-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-5-one
• 别名: 4-propyl-1-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2122974
• LogD (pH = 7.4): 2.2122977
• Log P: 2.2122977
• 摩尔折射率: 80.6067 cm^3
• 极化性: 29.530205 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 2.94
• LOG S: -2.72
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 1