4-{[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl}-1,3λ6,4-oxathiazinane-3,3-dione

• ChemBase编号: 765085
• 分子式: C15H18N2O4S
• 平均质量: 322.37942
• 单一同位素质量: 322.09872807
• SMILES: S1(=O)(=O)N(Cc2nc(oc2C)c2cc(ccc2)C)CCOC1
• Canonical SMILES: Cc1cccc(c1)c1nc(c(o1)C)CN1CCOCS1(=O)=O
• InChI: InChI=1S/C15H18N2O4S/c1-11-4-3-5-13(8-11)15-16-14(12(2)21-15)9-17-6-7-20-10-22(17,18)19/h3-5,8H,6-7,9-10H2,1-2H3
• InChIKey: YSLSVFMQMCZKKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl}-1,3λ^6,4-oxathiazinane-3,3-dione
• IUPAC传统名: 4-{[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl}-1,3λ^6,4-oxathiazinane-3,3-dione
• 别名: 4-{[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl}-1,3,4-oxathiazinane 3,3-dioxide

理论计算性质

JChem

• Acid pKa: 19.042538
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2880672
• LogD (pH = 7.4): 1.2880718
• Log P: 1.2880718
• 摩尔折射率: 92.3948 cm^3
• 极化性: 32.785896 Å^3
• 极化表面积: 72.64 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: 5
• 质子供体: 0
• Log P: 1.84
• LOG S: -2.84
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 3