4-[(4-fluorophenyl)methyl]-1-(2-phenylacetyl)-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase编号: 325550
• 分子式: C23H27FN2O2
• 平均质量: 382.4710832
• 单一同位素质量: 382.20565633
• SMILES: N1(C(CN(C(=O)Cc2ccccc2)CCC1=O)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CC(C1CN(CCC(=O)N1Cc1ccc(cc1)F)C(=O)Cc1ccccc1)C
• InChI: InChI=1S/C23H27FN2O2/c1-17(2)21-16-25(23(28)14-18-6-4-3-5-7-18)13-12-22(27)26(21)15-19-8-10-20(24)11-9-19/h3-11,17,21H,12-16H2,1-2H3
• InChIKey: SHTRURHHECYQHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-fluorophenyl)methyl]-1-(2-phenylacetyl)-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-[(4-fluorophenyl)methyl]-3-isopropyl-1-(2-phenylacetyl)-1,4-diazepan-5-one
• 别名: 4-(4-fluorobenzyl)-3-isopropyl-1-(phenylacetyl)-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): 3.6065295
• LogD (pH = 7.4): 3.6065295
• Log P: 3.6065295
• 摩尔折射率: 107.6552 cm^3
• 极化性: 41.51405 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 3.86
• LOG S: -5.29
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5