methyl 4-{6-methoxy-4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-diazepane-1-carbonyl}benzoate

• ChemBase编号: 314261
• 分子式: C23H26N2O6
• 平均质量: 426.46234
• 单一同位素质量: 426.17908656
• SMILES: N1(C(=O)c2ccc(C(=O)OC)cc2)CC(=O)N(CC(C1)OC)Cc1ccc(cc1)OC
• Canonical SMILES: COC1CN(Cc2ccc(cc2)OC)C(=O)CN(C1)C(=O)c1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C23H26N2O6/c1-29-19-10-4-16(5-11-19)12-24-13-20(30-2)14-25(15-21(24)26)22(27)17-6-8-18(9-7-17)23(28)31-3/h4-11,20H,12-15H2,1-3H3
• InChIKey: IARAAYGRIBLGDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{6-methoxy-4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-diazepane-1-carbonyl}benzoate
• IUPAC传统名: methyl 4-{6-methoxy-4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-diazepane-1-carbonyl}benzoate
• 别名: methyl 4-{[6-methoxy-4-(4-methoxybenzyl)-3-oxo-1,4-diazepan-1-yl]carbonyl}benzoate

理论计算性质

JChem

• Acid pKa: 18.388618
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8011764
• LogD (pH = 7.4): 1.8011765
• Log P: 1.8011765
• 摩尔折射率: 114.4758 cm^3
• 极化性: 43.796158 Å^3
• 极化表面积: 85.38 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: 6
• 质子供体: 0
• Log P: 3.15
• LOG S: -1.91
• 极化表面积: 85.38 Å^2
• 可自由旋转的化学键: 4