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

• ChemBase编号: 675340
• 分子式: C16H16N4O3S2
• 平均质量: 376.45324
• 单一同位素质量: 376.06638239
• SMILES: S1(=O)(=O)c2c(C(CN1C)NC(=O)c1cc3ncn(c3cc1)C)scc2
• Canonical SMILES: O=C(c1ccc2c(c1)ncn2C)NC1CN(C)S(=O)(=O)c2c1scc2
• InChI: InChI=1S/C16H16N4O3S2/c1-19-9-17-11-7-10(3-4-13(11)19)16(21)18-12-8-20(2)25(22,23)14-5-6-24-15(12)14/h3-7,9,12H,8H2,1-2H3,(H,18,21)
• InChIKey: FZNIZMJYZIRIOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.127983
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0640712
• LogD (pH = 7.4): 1.1354619
• Log P: 1.1364759
• 摩尔折射率: 94.9953 cm^3
• 极化性: 37.623814 Å^3
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.89
• LOG S: -2.71
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 2