methyl 4-{[7-oxo-4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]methyl}benzoate

• ChemBase编号: 719996
• 分子式: C19H20N2O4S
• 平均质量: 372.4381
• 单一同位素质量: 372.11437813
• SMILES: N1(C(=O)CCN(C(=O)c2sccc2)CC1)Cc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCN(CCC1=O)C(=O)c1cccs1
• InChI: InChI=1S/C19H20N2O4S/c1-25-19(24)15-6-4-14(5-7-15)13-21-11-10-20(9-8-17(21)22)18(23)16-3-2-12-26-16/h2-7,12H,8-11,13H2,1H3
• InChIKey: LKJLVONTEIYCNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[7-oxo-4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]methyl}benzoate
• IUPAC传统名: methyl 4-{[7-oxo-4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]methyl}benzoate
• 别名: methyl 4-{[7-oxo-4-(2-thienylcarbonyl)-1,4-diazepan-1-yl]methyl}benzoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0959504
• LogD (pH = 7.4): 2.0959504
• Log P: 2.0959504
• 摩尔折射率: 98.8882 cm^3
• 极化性: 37.425556 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.09
• LOG S: -2.47
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4