N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide

• ChemBase编号: 626022
• 分子式: C16H19N3O3S2
• 平均质量: 365.47036
• 单一同位素质量: 365.08678348
• SMILES: S1(=O)(=O)NC(C(=O)N(CCc2c(ncs2)C)C)Cc2c1cccc2
• Canonical SMILES: O=C(C1Cc2ccccc2S(=O)(=O)N1)N(CCc1scnc1C)C
• InChI: InChI=1S/C16H19N3O3S2/c1-11-14(23-10-17-11)7-8-19(2)16(20)13-9-12-5-3-4-6-15(12)24(21,22)18-13/h3-6,10,13,18H,7-9H2,1-2H3
• InChIKey: FRAAZJBHTNRDJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1,1-dioxo-3,4-dihydro-2H-1λ^6,2-benzothiazine-3-carboxamide
• IUPAC传统名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1,1-dioxo-3,4-dihydro-2H-1λ^6,2-benzothiazine-3-carboxamide
• 别名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3,4-dihydro-2H-1,2-benzothiazine-3-carboxamide 1,1-dioxide

理论计算性质

JChem

• Acid pKa: 10.030804
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1085877
• LogD (pH = 7.4): 1.1080236
• Log P: 1.108927
• 摩尔折射率: 92.9297 cm^3
• 极化性: 36.32248 Å^3
• 极化表面积: 79.37 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: 4
• 质子供体: 1
• Log P: 0.85
• LOG S: -2.59
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 4