1-(4-ethylphenyl)-3-{2-methyl-1,1-dioxo-2H,3H,4H-1λ6-thieno[2,3-e][1,2]thiazin-4-yl}urea

• ChemBase编号: 314333
• 分子式: C16H19N3O3S2
• 平均质量: 365.47036
• 单一同位素质量: 365.08678348
• SMILES: S1(=O)(=O)c2c(C(CN1C)NC(=O)Nc1ccc(cc1)CC)scc2
• Canonical SMILES: CCc1ccc(cc1)NC(=O)NC1CN(C)S(=O)(=O)c2c1scc2
• InChI: InChI=1S/C16H19N3O3S2/c1-3-11-4-6-12(7-5-11)17-16(20)18-13-10-19(2)24(21,22)14-8-9-23-15(13)14/h4-9,13H,3,10H2,1-2H3,(H2,17,18,20)
• InChIKey: IBMPEFWCLNHQLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.86108
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6380563
• LogD (pH = 7.4): 2.638056
• Log P: 2.6380563
• 摩尔折射率: 95.2916 cm^3
• 极化性: 36.50445 Å^3
• 极化表面积: 78.51 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: 3
• 质子供体: 2
• Log P: 2.91
• LOG S: -4.35
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 3