5-[(dimethylamino)methyl]-N-{2-methyl-1,1-dioxo-2H,3H,4H-1λ6-thieno[2,3-e][1,2]thiazin-4-yl}furan-2-carboxamide

• ChemBase编号: 468270
• 分子式: C15H19N3O4S2
• 平均质量: 369.45906
• 单一同位素质量: 369.0816981
• SMILES: S1(=O)(=O)c2c(C(CN1C)NC(=O)c1oc(cc1)CN(C)C)scc2
• Canonical SMILES: CN(Cc1ccc(o1)C(=O)NC1CN(C)S(=O)(=O)c2c1scc2)C
• InChI: InChI=1S/C15H19N3O4S2/c1-17(2)8-10-4-5-12(22-10)15(19)16-11-9-18(3)24(20,21)13-6-7-23-14(11)13/h4-7,11H,8-9H2,1-3H3,(H,16,19)
• InChIKey: ZIGUUYUQTVMELX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.697434
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5063483
• LogD (pH = 7.4): 0.15617616
• Log P: 0.54818624
• 摩尔折射率: 91.9992 cm^3
• 极化性: 35.548103 Å^3
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.69
• LOG S: -2.48
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 4