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

• ChemBase编号: 449565
• 分子式: C18H23ClN2O4S
• 平均质量: 398.90422
• 单一同位素质量: 398.10670591
• SMILES: S1(=O)(=O)CC(N(Cc2nc(oc2C)c2ccc(cc2)Cl)CCO)(CC1)C
• Canonical SMILES: OCCN(C1(C)CCS(=O)(=O)C1)Cc1nc(oc1C)c1ccc(cc1)Cl
• InChI: InChI=1S/C18H23ClN2O4S/c1-13-16(20-17(25-13)14-3-5-15(19)6-4-14)11-21(8-9-22)18(2)7-10-26(23,24)12-18/h3-6,22H,7-12H2,1-2H3
• InChIKey: OQXPCPWJJKDKMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.591414
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7123162
• LogD (pH = 7.4): 1.1279618
• Log P: 1.1369404
• 摩尔折射率: 111.3255 cm^3
• 极化性: 40.579987 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: 1.57
• LOG S: -2.56
• 极化表面积: 83.64 Å^2
• 可自由旋转的化学键: 6