1-ethyl-6-methyl-N-{2-methyl-1,1-dioxo-2H,3H,4H-1λ6-thieno[2,3-e][1,2]thiazin-4-yl}-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 828217
• 分子式: C16H19N3O4S2
• 平均质量: 381.46976
• 单一同位素质量: 381.0816981
• SMILES: S1(=O)(=O)c2c(C(NC(=O)c3c(=O)n(c(cc3)C)CC)CN1C)scc2
• Canonical SMILES: CCn1c(C)ccc(c1=O)C(=O)NC1CN(C)S(=O)(=O)c2c1scc2
• InChI: InChI=1S/C16H19N3O4S2/c1-4-19-10(2)5-6-11(16(19)21)15(20)17-12-9-18(3)25(22,23)13-7-8-24-14(12)13/h5-8,12H,4,9H2,1-3H3,(H,17,20)
• InChIKey: DURXDNBXJOLPKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-6-methyl-N-{2-methyl-1,1-dioxo-2H,3H,4H-1λ^6-thieno[2,3-e][1,2]thiazin-4-yl}-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-ethyl-6-methyl-N-{2-methyl-1,1-dioxo-3H,4H-1λ^6-thieno[2,3-e][1,2]thiazin-4-yl}-2-oxopyridine-3-carboxamide
• 别名: 1-ethyl-6-methyl-N-(2-methyl-1,1-dioxido-3,4-dihydro-2H-thieno[2,3-e][1,2]thiazin-4-yl)-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.084258
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.38237447
• LogD (pH = 7.4): 0.38236672
• Log P: 0.3823747
• 摩尔折射率: 97.4579 cm^3
• 极化性: 36.967415 Å^3
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.57
• LOG S: -2.47
• 极化表面积: 88.48 Å^2
• 可自由旋转的化学键: 3