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

• ChemBase编号: 510583
• 分子式: C16H21F3N2O2
• 平均质量: 330.3453496
• 单一同位素质量: 330.15551258
• SMILES: C(c1ccc(CN2CCC(=O)N(CC2)CCOC)cc1)(F)(F)F
• Canonical SMILES: COCCN1CCN(CCC1=O)Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C16H21F3N2O2/c1-23-11-10-21-9-8-20(7-6-15(21)22)12-13-2-4-14(5-3-13)16(17,18)19/h2-5H,6-12H2,1H3
• InChIKey: UHIGYLNXNJLUDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxyethyl)-1-{[4-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one
• IUPAC传统名: 4-(2-methoxyethyl)-1-{[4-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one
• 别名: 4-(2-methoxyethyl)-1-[4-(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): -0.6507575
• LogD (pH = 7.4): 1.1222057
• Log P: 1.9293962
• 摩尔折射率: 82.0485 cm^3
• 极化性: 30.686768 Å^3
• 极化表面积: 32.78 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: 3.06
• LOG S: -1.23
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4