4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-1,3λ6,4-oxathiazinane-3,3-dione

• ChemBase编号: 529798
• 分子式: C15H19N3O3S
• 平均质量: 321.39466
• 单一同位素质量: 321.11471248
• SMILES: S1(=O)(=O)N(Cc2cc(n3nc(cc3C)C)ccc2)CCOC1
• Canonical SMILES: Cc1nn(c(c1)C)c1cccc(c1)CN1CCOCS1(=O)=O
• InChI: InChI=1S/C15H19N3O3S/c1-12-8-13(2)18(16-12)15-5-3-4-14(9-15)10-17-6-7-21-11-22(17,19)20/h3-5,8-9H,6-7,10-11H2,1-2H3
• InChIKey: VVNOCVYYAXGINB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-1,3λ^6,4-oxathiazinane-3,3-dione
• IUPAC传统名: 4-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}-1,3λ^6,4-oxathiazinane-3,3-dione
• 别名: 4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-1,3,4-oxathiazinane 3,3-dioxide

理论计算性质

JChem

• Acid pKa: 19.04257
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9423916
• LogD (pH = 7.4): 0.9436889
• Log P: 0.9437055
• 摩尔折射率: 85.018 cm^3
• 极化性: 33.5793 Å^3
• 极化表面积: 64.43 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: 4
• 质子供体: 0
• Log P: 1.59
• LOG S: -2.7
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 3