methyl 7-oxo-9-(propan-2-yloxy)-3-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 550141
• 分子式: C21H24N2O7S
• 平均质量: 448.48946
• 单一同位素质量: 448.13042212
• SMILES: c1(c2c(cs1)OCCO2)C(=O)N1CCc2c(c(cc(=O)n2CC1)OC(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OC(C)C)cc(=O)n2c1CCN(CC2)C(=O)c1scc2c1OCCO2
• InChI: InChI=1S/C21H24N2O7S/c1-12(2)30-14-10-16(24)23-7-6-22(5-4-13(23)17(14)21(26)27-3)20(25)19-18-15(11-31-19)28-8-9-29-18/h10-12H,4-9H2,1-3H3
• InChIKey: NIFFZPOHPOPMRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-oxo-9-(propan-2-yloxy)-3-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 9-isopropoxy-7-oxo-3-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylcarbonyl)-9-isopropoxy-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): 0.80144274
• LogD (pH = 7.4): 0.8014428
• Log P: 0.8014428
• 摩尔折射率: 114.2962 cm^3
• 极化性: 42.82274 Å^3
• 极化表面积: 94.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.73
• LOG S: -2.83
• 极化表面积: 96.3 Å^2
• 可自由旋转的化学键: 3