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

• ChemBase编号: 353299
• 分子式: C25H25N5O4S
• 平均质量: 491.5621
• 单一同位素质量: 491.16272531
• SMILES: c12c(c(cc(=O)n1CCN(Cc1cc3c(nsn3)cc1)CC2)OCCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2ccccn2)cc(=O)n2c1CCN(CC2)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C25H25N5O4S/c1-33-25(32)24-21-7-10-29(16-17-5-6-19-20(14-17)28-35-27-19)11-12-30(21)23(31)15-22(24)34-13-8-18-4-2-3-9-26-18/h2-6,9,14-15H,7-8,10-13,16H2,1H3
• InChIKey: LPCSXRWDAQPUMW-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-[2-(pyridin-2-yl)ethoxy]-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-[2-(pyridin-2-yl)ethoxy]-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-(2-pyridinyl)ethoxy]-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): 0.5741857
• LogD (pH = 7.4): 2.0819879
• Log P: 2.2143645
• 摩尔折射率: 134.0677 cm^3
• 极化性: 51.45694 Å^3
• 极化表面积: 97.75 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.68
• LOG S: -3.61
• 极化表面积: 99.44 Å^2
• 可自由旋转的化学键: 7