methyl 2-{[(2,6-dichloropyridin-4-yl)carbamoyl]amino}-4-oxo-4H-1,3-thiazine-6-carboxylate

• ChemBase编号: 84409
• 分子式: C12H8Cl2N4O4S
• 平均质量: 375.18732
• 单一同位素质量: 373.96433112
• SMILES: n1c(sc(cc1=O)C(=O)OC)NC(=O)Nc1cc(nc(c1)Cl)Cl
• Canonical SMILES: COC(=O)c1cc(=O)nc(s1)NC(=O)Nc1cc(Cl)nc(c1)Cl
• InChI: InChI=1S/C12H8Cl2N4O4S/c1-22-10(20)6-4-9(19)17-12(23-6)18-11(21)15-5-2-7(13)16-8(14)3-5/h2-4H,1H3,(H2,15,16,17,18,19,21)
• InChIKey: BUFTXUPWUFUIHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[(2,6-dichloropyridin-4-yl)carbamoyl]amino}-4-oxo-4H-1,3-thiazine-6-carboxylate
• IUPAC传统名: methyl 2-{[(2,6-dichloropyridin-4-yl)carbamoyl]amino}-4-oxo-1,3-thiazine-6-carboxylate
• 别名: methyl 2-({[(2,6-dichloro-4-pyridyl)amino]carbonyl}amino)-4-oxo-4H-1,3-thiazine-6-carboxylate

登记号

• MDL号: MFCD00125191
• PubChem SID: 162071525
• PubChem CID: 2782058

理论计算性质

• Acid pKa: 11.408123
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2116554
• LogD (pH = 7.4): 2.2116175
• Log P: 2.2116559
• 摩尔折射率: 88.6673 cm^3
• 极化性: 32.530823 Å^3
• 极化表面积: 109.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true