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

• ChemBase编号: 448118
• 分子式: C15H17ClN2O3S
• 平均质量: 340.82508
• 单一同位素质量: 340.06484109
• SMILES: S1(=O)(=O)CCN(Cc2nc(oc2C)c2cc(Cl)ccc2)CC1
• Canonical SMILES: Clc1cccc(c1)c1oc(c(n1)CN1CCS(=O)(=O)CC1)C
• InChI: InChI=1S/C15H17ClN2O3S/c1-11-14(10-18-5-7-22(19,20)8-6-18)17-15(21-11)12-3-2-4-13(16)9-12/h2-4,9H,5-8,10H2,1H3
• InChIKey: LSPASDKNSZPJEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4265034
• LogD (pH = 7.4): 1.426736
• Log P: 1.4267389
• 摩尔折射率: 95.4458 cm^3
• 极化性: 34.425404 Å^3
• 极化表面积: 63.41 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: 1.91
• LOG S: -2.31
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 3