methyl 3-(2,1,3-benzothiadiazol-5-ylmethyl)-9-(benzyloxy)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 327288
• 分子式: C25H24N4O4S
• 平均质量: 476.54746
• 单一同位素质量: 476.15182627
• SMILES: c12c(c(cc(=O)n1CCN(Cc1cc3c(nsn3)cc1)CC2)OCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccccc2)cc(=O)n2c1CCN(CC2)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C25H24N4O4S/c1-32-25(31)24-21-9-10-28(15-18-7-8-19-20(13-18)27-34-26-19)11-12-29(21)23(30)14-22(24)33-16-17-5-3-2-4-6-17/h2-8,13-14H,9-12,15-16H2,1H3
• InChIKey: JZQPPZQAXMSCLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2,1,3-benzothiadiazol-5-ylmethyl)-9-(benzyloxy)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-(2,1,3-benzothiadiazol-5-ylmethyl)-9-(benzyloxy)-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(2,1,3-benzothiadiazol-5-ylmethyl)-9-(benzyloxy)-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6613281
• LogD (pH = 7.4): 2.9841852
• Log P: 3.1135523
• 摩尔折射率: 132.0474 cm^3
• 极化性: 50.57609 Å^3
• 极化表面积: 84.86 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: 7
• 质子供体: 0
• Log P: 3.85
• LOG S: -3.62
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 6