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

• ChemBase编号: 494757
• 分子式: C24H23N5O4S
• 平均质量: 477.53552
• 单一同位素质量: 477.14707524
• SMILES: c12c(c(cc(=O)n1CCN(Cc1cc3c(nsn3)cc1)CC2)OCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccccn2)cc(=O)n2c1CCN(CC2)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C24H23N5O4S/c1-32-24(31)23-20-7-9-28(14-16-5-6-18-19(12-16)27-34-26-18)10-11-29(20)22(30)13-21(23)33-15-17-4-2-3-8-25-17/h2-6,8,12-13H,7,9-11,14-15H2,1H3
• InChIKey: WHEMRSOPYVOLDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2,1,3-benzothiadiazol-5-ylmethyl)-7-oxo-9-(pyridin-2-ylmethoxy)-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)-7-oxo-9-(pyridin-2-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(2,1,3-benzothiadiazol-5-ylmethyl)-7-oxo-9-(2-pyridinylmethoxy)-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: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.51725334
• LogD (pH = 7.4): 1.8478847
• Log P: 1.9773519
• 摩尔折射率: 129.3683 cm^3
• 极化性: 49.69129 Å^3
• 极化表面积: 97.75 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: 8
• 质子供体: 0
• Log P: 2.35
• LOG S: -2.87
• 极化表面积: 99.44 Å^2
• 可自由旋转的化学键: 6