3-(dimethyl-1,2-oxazol-4-yl)-N-{2-methyl-1,1-dioxo-2H,3H,4H-1λ6-thieno[2,3-e][1,2]thiazin-4-yl}propanamide

• ChemBase编号: 524251
• 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)CCc1c(onc1C)C)scc2
• Canonical SMILES: O=C(NC1CN(C)S(=O)(=O)c2c1scc2)CCc1c(C)noc1C
• InChI: InChI=1S/C15H19N3O4S2/c1-9-11(10(2)22-17-9)4-5-14(19)16-12-8-18(3)24(20,21)13-6-7-23-15(12)13/h6-7,12H,4-5,8H2,1-3H3,(H,16,19)
• InChIKey: PYRQAPTTZYQMEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.107137
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7466986
• LogD (pH = 7.4): 0.7467444
• Log P: 0.7467526
• 摩尔折射率: 91.0237 cm^3
• 极化性: 35.067165 Å^3
• 极化表面积: 92.51 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: 1.49
• LOG S: -3.17
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 4