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

• ChemBase编号: 642876
• 分子式: C17H22N4O3S
• 平均质量: 362.44658
• 单一同位素质量: 362.14126158
• SMILES: S1(=O)(=O)NC(C(=O)N(CCc2c([nH]nc2C)C)C)Cc2c1cccc2
• Canonical SMILES: CN(C(=O)C1Cc2ccccc2S(=O)(=O)N1)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C17H22N4O3S/c1-11-14(12(2)19-18-11)8-9-21(3)17(22)15-10-13-6-4-5-7-16(13)25(23,24)20-15/h4-7,15,20H,8-10H2,1-3H3,(H,18,19)
• InChIKey: OEELOUQEUCNGFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.0308
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8180359
• LogD (pH = 7.4): 0.82049805
• Log P: 0.8214401
• 摩尔折射率: 96.6639 cm^3
• 极化性: 37.09243 Å^3
• 极化表面积: 95.16 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: 2
• Log P: 1.19
• LOG S: -2.86
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 4