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

• ChemBase编号: 434104
• 分子式: C22H22N4O5S2
• 平均质量: 486.56388
• 单一同位素质量: 486.10316182
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1nc(sc1)SC)CC2)OCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccccn2)cc(=O)n2c1CCN(CC2)C(=O)c1csc(n1)SC
• InChI: InChI=1S/C22H22N4O5S2/c1-30-21(29)19-16-6-8-25(20(28)15-13-33-22(24-15)32-2)9-10-26(16)18(27)11-17(19)31-12-14-5-3-4-7-23-14/h3-5,7,11,13H,6,8-10,12H2,1-2H3
• InChIKey: ZLUOFSYBGSFCQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-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-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-7-oxo-9-(pyridin-2-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-{[2-(methylthio)-1,3-thiazol-4-yl]carbonyl}-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5395545
• LogD (pH = 7.4): 1.5473286
• Log P: 1.5474287
• 摩尔折射率: 126.2836 cm^3
• 极化性: 47.506176 Å^3
• 极化表面积: 101.93 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: 1.15
• LOG S: -4.64
• 极化表面积: 103.62 Å^2
• 可自由旋转的化学键: 5