methyl 3-{[7-oxo-4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]methyl}benzoate

• ChemBase编号: 705872
• 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)Cc1cc(C(=O)OC)ccc1
• Canonical SMILES: COC(=O)c1cccc(c1)CN1CCN(CCC1=O)C(=O)c1cccs1
• InChI: InChI=1S/C19H20N2O4S/c1-25-19(24)15-5-2-4-14(12-15)13-21-10-9-20(8-7-17(21)22)18(23)16-6-3-11-26-16/h2-6,11-12H,7-10,13H2,1H3
• InChIKey: JQPMYXZKVHRXJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[7-oxo-4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]methyl}benzoate
• IUPAC传统名: methyl 3-{[7-oxo-4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]methyl}benzoate
• 别名: methyl 3-{[7-oxo-4-(2-thienylcarbonyl)-1,4-diazepan-1-yl]methyl}benzoate

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 2.09
• LOG S: -2.42
• 极化表面积: 66.92 Å^2

JChem

• 里宾斯基五规则: true
• 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: 37.425602 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5