3-[(2-hydroxyethyl)({[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl})amino]-3-methyl-1λ6-thiolane-1,1-dione

• ChemBase编号: 840565
• 分子式: C18H24N2O3S2
• 平均质量: 380.52476
• 单一同位素质量: 380.12283464
• SMILES: S1(=O)(=O)CC(N(Cc2sc(nc2)c2c(C)cccc2)CCO)(CC1)C
• Canonical SMILES: OCCN(C1(C)CCS(=O)(=O)C1)Cc1cnc(s1)c1ccccc1C
• InChI: InChI=1S/C18H24N2O3S2/c1-14-5-3-4-6-16(14)17-19-11-15(24-17)12-20(8-9-21)18(2)7-10-25(22,23)13-18/h3-6,11,21H,7-10,12-13H2,1-2H3
• InChIKey: PTXMQUFVJSNIBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.591459
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6465601
• LogD (pH = 7.4): 1.5714005
• Log P: 1.6146247
• 摩尔折射率: 111.2175 cm^3
• 极化性: 40.472263 Å^3
• 极化表面积: 70.5 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: 5
• 质子供体: 1
• Log P: 1.49
• LOG S: -2.24
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 6