4-(2-phenoxyethyl)-1-{2-[3-(trifluoromethyl)phenyl]acetyl}-1,4-diazepan-5-one

• ChemBase编号: 772475
• 分子式: C22H23F3N2O3
• 平均质量: 420.4248296
• 单一同位素质量: 420.16607727
• SMILES: C(c1cc(CC(=O)N2CCC(=O)N(CC2)CCOc2ccccc2)ccc1)(F)(F)F
• Canonical SMILES: O=C(N1CCC(=O)N(CC1)CCOc1ccccc1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H23F3N2O3/c23-22(24,25)18-6-4-5-17(15-18)16-21(29)26-10-9-20(28)27(12-11-26)13-14-30-19-7-2-1-3-8-19/h1-8,15H,9-14,16H2
• InChIKey: WOWXPTVXSDBACN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-phenoxyethyl)-1-{2-[3-(trifluoromethyl)phenyl]acetyl}-1,4-diazepan-5-one
• IUPAC传统名: 4-(2-phenoxyethyl)-1-{2-[3-(trifluoromethyl)phenyl]acetyl}-1,4-diazepan-5-one
• 别名: 4-(2-phenoxyethyl)-1-{[3-(trifluoromethyl)phenyl]acetyl}-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): 2.9571822
• LogD (pH = 7.4): 2.9571824
• Log P: 2.9571824
• 摩尔折射率: 105.9377 cm^3
• 极化性: 39.921196 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.88
• LOG S: -3.61
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6