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

• ChemBase编号: 839457
• 分子式: C23H26N2O5S
• 平均质量: 442.52794
• 单一同位素质量: 442.15624294
• SMILES: S1(=O)(=O)CC(N(Cc2nc(oc2C)c2cc(Oc3ccccc3)ccc2)CCO)CC1
• Canonical SMILES: OCCN(C1CCS(=O)(=O)C1)Cc1nc(oc1C)c1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C23H26N2O5S/c1-17-22(15-25(11-12-26)19-10-13-31(27,28)16-19)24-23(29-17)18-6-5-9-21(14-18)30-20-7-3-2-4-8-20/h2-9,14,19,26H,10-13,15-16H2,1H3
• InChIKey: LZURKBWMMPQTHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-hydroxyethyl)({[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl})amino]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-[(2-hydroxyethyl)({[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl})amino]-1λ^6-thiolane-1,1-dione
• 别名: 2-((1,1-dioxidotetrahydro-3-thienyl){[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}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): 1.4736241
• LogD (pH = 7.4): 1.7477064
• Log P: 1.7526063
• 摩尔折射率: 128.1233 cm^3
• 极化性: 47.160873 Å^3
• 极化表面积: 92.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.42
• LOG S: -2.89
• 极化表面积: 92.87 Å^2
• 可自由旋转的化学键: 8