4-[2-(4-fluorophenoxy)ethyl]-1-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-5-one

• ChemBase编号: 382888
• 分子式: C21H20F4N2O3
• 平均质量: 424.3887128
• 单一同位素质量: 424.14100539
• SMILES: C(=O)(c1c(C(F)(F)F)cccc1)N1CCC(=O)N(CC1)CCOc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)OCCN1CCN(CCC1=O)C(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C21H20F4N2O3/c22-15-5-7-16(8-6-15)30-14-13-26-11-12-27(10-9-19(26)28)20(29)17-3-1-2-4-18(17)21(23,24)25/h1-8H,9-14H2
• InChIKey: MBFYPQSZFWQBHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(4-fluorophenoxy)ethyl]-1-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-[2-(4-fluorophenoxy)ethyl]-1-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-5-one
• 别名: 4-[2-(4-fluorophenoxy)ethyl]-1-[2-(trifluoromethyl)benzoyl]-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): 3.1197188
• LogD (pH = 7.4): 3.1197188
• Log P: 3.1197188
• 摩尔折射率: 102.1027 cm^3
• 极化性: 37.696636 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.33
• LOG S: -3.71
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5