4-{2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]-2-oxoethyl}-3,4-dihydro-2H-1,4-benzothiazin-3-one

• ChemBase编号: 499672
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: n1(C2CN(C(=O)CN3C(=O)CSc4c3cccc4)C2)nc(cc1C)C
• Canonical SMILES: O=C(N1CC(C1)n1nc(cc1C)C)CN1C(=O)CSc2c1cccc2
• InChI: InChI=1S/C18H20N4O2S/c1-12-7-13(2)22(19-12)14-8-20(9-14)17(23)10-21-15-5-3-4-6-16(15)25-11-18(21)24/h3-7,14H,8-11H2,1-2H3
• InChIKey: MVUMXQZOHXDREZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]-2-oxoethyl}-3,4-dihydro-2H-1,4-benzothiazin-3-one
• IUPAC传统名: 4-{2-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-2-oxoethyl}-2H-1,4-benzothiazin-3-one
• 别名: 4-{2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]-2-oxoethyl}-2H-1,4-benzothiazin-3(4H)-one

理论计算性质

JChem

• Acid pKa: 16.243195
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.65768677
• LogD (pH = 7.4): 0.6603479
• Log P: 0.6603819
• 摩尔折射率: 108.5193 cm^3
• 极化性: 37.157562 Å^3
• 极化表面积: 58.44 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: 0
• Log P: 1.85
• LOG S: -3.38
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3