2-{[4-(2,4-difluorobenzoyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-1,4-diazepan-6-yl]oxy}-N,N-diethylacetamide

• ChemBase编号: 361600
• 分子式: C26H31F2N3O5
• 平均质量: 503.5382464
• 单一同位素质量: 503.22317755
• SMILES: N1(C(=O)c2c(cc(cc2)F)F)CC(=O)N(CC(C1)OCC(=O)N(CC)CC)Cc1ccc(cc1)OC
• Canonical SMILES: CCN(C(=O)COC1CN(CC(=O)N(C1)Cc1ccc(cc1)OC)C(=O)c1ccc(cc1F)F)CC
• InChI: InChI=1S/C26H31F2N3O5/c1-4-29(5-2)25(33)17-36-21-14-30(13-18-6-9-20(35-3)10-7-18)24(32)16-31(15-21)26(34)22-11-8-19(27)12-23(22)28/h6-12,21H,4-5,13-17H2,1-3H3
• InChIKey: ZHQUHDDILHSLPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(2,4-difluorobenzoyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-1,4-diazepan-6-yl]oxy}-N,N-diethylacetamide
• IUPAC传统名: 2-{[4-(2,4-difluorobenzoyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-1,4-diazepan-6-yl]oxy}-N,N-diethylacetamide
• 别名: 2-{[4-(2,4-difluorobenzoyl)-1-(4-methoxybenzyl)-2-oxo-1,4-diazepan-6-yl]oxy}-N,N-diethylacetamide

理论计算性质

JChem

• Acid pKa: 18.37245
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9151121
• LogD (pH = 7.4): 1.9151121
• Log P: 1.9151121
• 摩尔折射率: 130.0807 cm^3
• 极化性: 49.20654 Å^3
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.07
• LOG S: -1.81
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 6