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

• ChemBase编号: 665670
• 分子式: C28H38N4O5
• 平均质量: 510.62512
• 单一同位素质量: 510.28422034
• SMILES: N1(C(=O)c2c(N(C)C)cccc2)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)c1ccccc1N(C)C)CC
• InChI: InChI=1S/C28H38N4O5/c1-6-30(7-2)27(34)20-37-23-17-31(16-21-12-14-22(36-5)15-13-21)26(33)19-32(18-23)28(35)24-10-8-9-11-25(24)29(3)4/h8-15,23H,6-7,16-20H2,1-5H3
• InChIKey: MFHBQTZSEZYARL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.372477
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7374254
• LogD (pH = 7.4): 1.737748
• Log P: 1.7377521
• 摩尔折射率: 144.0765 cm^3
• 极化性: 54.590096 Å^3
• 极化表面积: 82.63 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.16
• LOG S: -1.72
• 极化表面积: 82.63 Å^2
• 可自由旋转的化学键: 6