2-ethyl-4-methyl-N-{2-methyl-1,1-dioxo-2H,3H,4H-1λ6-thieno[2,3-e][1,2]thiazin-4-yl}-1,3-oxazole-5-carboxamide

• ChemBase编号: 521565
• 分子式: C14H17N3O4S2
• 平均质量: 355.43248
• 单一同位素质量: 355.06604804
• SMILES: S1(=O)(=O)c2c(C(NC(=O)c3c(nc(o3)CC)C)CN1C)scc2
• Canonical SMILES: CCc1nc(c(o1)C(=O)NC1CN(C)S(=O)(=O)c2c1scc2)C
• InChI: InChI=1S/C14H17N3O4S2/c1-4-11-15-8(2)12(21-11)14(18)16-9-7-17(3)23(19,20)10-5-6-22-13(9)10/h5-6,9H,4,7H2,1-3H3,(H,16,18)
• InChIKey: WGFUOYCGKKWUMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-methyl-N-{2-methyl-1,1-dioxo-2H,3H,4H-1λ^6-thieno[2,3-e][1,2]thiazin-4-yl}-1,3-oxazole-5-carboxamide
• IUPAC传统名: 2-ethyl-4-methyl-N-{2-methyl-1,1-dioxo-3H,4H-1λ^6-thieno[2,3-e][1,2]thiazin-4-yl}-1,3-oxazole-5-carboxamide
• 别名: 2-ethyl-4-methyl-N-(2-methyl-1,1-dioxido-3,4-dihydro-2H-thieno[2,3-e][1,2]thiazin-4-yl)-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.739287
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.44340423
• LogD (pH = 7.4): 0.44340476
• Log P: 0.44340494
• 摩尔折射率: 85.4341 cm^3
• 极化性: 33.05414 Å^3
• 极化表面积: 92.51 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: 5
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.21
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 3