4-(2,2-dimethylpropanoyl)-6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one

• ChemBase编号: 435055
• 分子式: C25H31FN2O4
• 平均质量: 442.5230432
• 单一同位素质量: 442.2267857
• SMILES: N1(C(=O)C(C)(C)C)CC(=O)N(CC(C1)OCc1c(F)cccc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CC(OCc2ccccc2F)CN(CC1=O)C(=O)C(C)(C)C
• InChI: InChI=1S/C25H31FN2O4/c1-25(2,3)24(30)28-15-21(32-17-19-7-5-6-8-22(19)26)14-27(23(29)16-28)13-18-9-11-20(31-4)12-10-18/h5-12,21H,13-17H2,1-4H3
• InChIKey: FBFRXVDLXHHQJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,2-dimethylpropanoyl)-6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one
• IUPAC传统名: 4-(2,2-dimethylpropanoyl)-6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one
• 别名: 4-(2,2-dimethylpropanoyl)-6-[(2-fluorobenzyl)oxy]-1-(4-methoxybenzyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 19.400602
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6102362
• LogD (pH = 7.4): 3.6102366
• Log P: 3.6102366
• 摩尔折射率: 120.3114 cm^3
• 极化性: 46.58498 Å^3
• 极化表面积: 59.08 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: 4
• 质子供体: 0
• Log P: 4.89
• LOG S: -3.14
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6