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

• ChemBase编号: 697088
• 分子式: C15H18N2O5S
• 平均质量: 338.37882
• 单一同位素质量: 338.09364269
• SMILES: S1(=O)(=O)N(Cc2nc(oc2C)c2cc(OC)ccc2)CCOC1
• Canonical SMILES: COc1cccc(c1)c1nc(c(o1)C)CN1CCOCS1(=O)=O
• InChI: InChI=1S/C15H18N2O5S/c1-11-14(9-17-6-7-21-10-23(17,18)19)16-15(22-11)12-4-3-5-13(8-12)20-2/h3-5,8H,6-7,9-10H2,1-2H3
• InChIKey: NZVGGPKDOCTKAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,3λ^6,4-oxathiazinane-3,3-dione
• IUPAC传统名: 4-{[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,3λ^6,4-oxathiazinane-3,3-dione
• 别名: 4-{[2-(3-methoxyphenyl)-5-methyl-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.61697507
• LogD (pH = 7.4): 0.61697906
• Log P: 0.6169791
• 摩尔折射率: 93.8168 cm^3
• 极化性: 33.57328 Å^3
• 极化表面积: 81.87 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: 6
• 质子供体: 0
• Log P: 1.54
• LOG S: -2.56
• 极化表面积: 81.87 Å^2
• 可自由旋转的化学键: 4