4-[(4-methoxyphenyl)methyl]-1-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-5-one

• ChemBase编号: 487771
• 分子式: C21H21F3N2O3
• 平均质量: 406.3982496
• 单一同位素质量: 406.1504272
• SMILES: C(=O)(c1c(C(F)(F)F)cccc1)N1CCC(=O)N(Cc2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)CN1CCN(CCC1=O)C(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C21H21F3N2O3/c1-29-16-8-6-15(7-9-16)14-26-13-12-25(11-10-19(26)27)20(28)17-4-2-3-5-18(17)21(22,23)24/h2-9H,10-14H2,1H3
• InChIKey: OCLJSQVVZDAGAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methoxyphenyl)methyl]-1-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-[(4-methoxyphenyl)methyl]-1-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-5-one
• 别名: 4-(4-methoxybenzyl)-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): 2.899769
• LogD (pH = 7.4): 2.8997693
• Log P: 2.8997693
• 摩尔折射率: 102.4099 cm^3
• 极化性: 37.893818 Å^3
• 极化表面积: 49.85 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: 3.28
• LOG S: -3.22
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3