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

• ChemBase编号: 640371
• 分子式: C19H26N2O5S
• 平均质量: 394.48514
• 单一同位素质量: 394.15624294
• SMILES: S1(=O)(=O)CC(N(Cc2nc(oc2C)c2cc(c(cc2)OC)C)CCO)CC1
• Canonical SMILES: OCCN(C1CCS(=O)(=O)C1)Cc1nc(oc1C)c1ccc(c(c1)C)OC
• InChI: InChI=1S/C19H26N2O5S/c1-13-10-15(4-5-18(13)25-3)19-20-17(14(2)26-19)11-21(7-8-22)16-6-9-27(23,24)12-16/h4-5,10,16,22H,6-9,11-12H2,1-3H3
• InChIKey: ADUAWGQZJRELDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.591887
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.32647124
• LogD (pH = 7.4): 0.6031072
• Log P: 0.6080692
• 摩尔折射率: 113.3869 cm^3
• 极化性: 41.1356 Å^3
• 极化表面积: 92.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.84
• LOG S: -1.95
• 极化表面积: 92.87 Å^2
• 可自由旋转的化学键: 6