2-{[4-(2,5-dimethoxybenzoyl)-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy}-N,N-diethylacetamide

• ChemBase编号: 464060
• 分子式: C28H37N3O6
• 平均质量: 511.60988
• 单一同位素质量: 511.26823592
• SMILES: N1(C(=O)c2c(ccc(c2)OC)OC)CC(=O)N(CC(C1)OCC(=O)N(CC)CC)CCc1ccccc1
• Canonical SMILES: COc1ccc(c(c1)C(=O)N1CC(OCC(=O)N(CC)CC)CN(C(=O)C1)CCc1ccccc1)OC
• InChI: InChI=1S/C28H37N3O6/c1-5-29(6-2)27(33)20-37-23-17-30(15-14-21-10-8-7-9-11-21)26(32)19-31(18-23)28(34)24-16-22(35-3)12-13-25(24)36-4/h7-13,16,23H,5-6,14-15,17-20H2,1-4H3
• InChIKey: AMEHWHKPJGPHAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(2,5-dimethoxybenzoyl)-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy}-N,N-diethylacetamide
• IUPAC传统名: 2-{[4-(2,5-dimethoxybenzoyl)-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy}-N,N-diethylacetamide
• 别名: 2-{[4-(2,5-dimethoxybenzoyl)-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy}-N,N-diethylacetamide

理论计算性质

JChem

• Acid pKa: 18.414824
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7606982
• LogD (pH = 7.4): 1.7606982
• Log P: 1.7606982
• 摩尔折射率: 140.8661 cm^3
• 极化性: 54.138958 Å^3
• 极化表面积: 88.62 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.45
• LOG S: -1.81
• 极化表面积: 88.62 Å^2
• 可自由旋转的化学键: 7