4-{[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methyl}-1,3λ6,4-oxathiazinane-3,3-dione

• ChemBase编号: 557006
• 分子式: C14H14Cl2N2O4S
• 平均质量: 377.24296
• 单一同位素质量: 376.0051333
• SMILES: S1(=O)(=O)N(Cc2c(noc2C)c2c(Cl)cccc2Cl)CCOC1
• Canonical SMILES: Cc1onc(c1CN1CCOCS1(=O)=O)c1c(Cl)cccc1Cl
• InChI: InChI=1S/C14H14Cl2N2O4S/c1-9-10(7-18-5-6-21-8-23(18,19)20)14(17-22-9)13-11(15)3-2-4-12(13)16/h2-4H,5-8H2,1H3
• InChIKey: CTLULDIQZUGCAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methyl}-1,3λ^6,4-oxathiazinane-3,3-dione
• IUPAC传统名: 4-{[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methyl}-1,3λ^6,4-oxathiazinane-3,3-dione
• 别名: 4-{[3-(2,6-dichlorophenyl)-5-methylisoxazol-4-yl]methyl}-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): 2.3322263
• LogD (pH = 7.4): 2.3322272
• Log P: 2.3322272
• 摩尔折射率: 87.8806 cm^3
• 极化性: 35.55671 Å^3
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.67
• LOG S: -3.88
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 3