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

• ChemBase编号: 513147
• 分子式: C17H21ClN2O4S
• 平均质量: 384.87764
• 单一同位素质量: 384.09105584
• SMILES: S1(=O)(=O)CC(N(Cc2nc(oc2C)c2cc(Cl)ccc2)CCO)CC1
• Canonical SMILES: OCCN(C1CCS(=O)(=O)C1)Cc1nc(oc1C)c1cccc(c1)Cl
• InChI: InChI=1S/C17H21ClN2O4S/c1-12-16(19-17(24-12)13-3-2-4-14(18)9-13)10-20(6-7-21)15-5-8-25(22,23)11-15/h2-4,9,15,21H,5-8,10-11H2,1H3
• InChIKey: CWPXUYLGXFCBTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(2-hydroxyethyl)amino)-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-({[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(2-hydroxyethyl)amino)-1λ^6-thiolane-1,1-dione
• 别名: 2-[{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(1,1-dioxidotetrahydro-3-thienyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.591887
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.57698214
• LogD (pH = 7.4): 0.85145444
• Log P: 0.8563637
• 摩尔折射率: 106.6873 cm^3
• 极化性: 38.745277 Å^3
• 极化表面积: 83.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.16
• 极化表面积: 83.64 Å^2
• 可自由旋转的化学键: 6