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

• ChemBase编号: 539110
• 分子式: C23H26N2O4S
• 平均质量: 426.52854
• 单一同位素质量: 426.16132832
• SMILES: S1(=O)(=O)CC(N(Cc2nc(oc2C)c2ccc(cc2)c2ccccc2)CCO)CC1
• Canonical SMILES: OCCN(C1CCS(=O)(=O)C1)Cc1nc(oc1C)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C23H26N2O4S/c1-17-22(15-25(12-13-26)21-11-14-30(27,28)16-21)24-23(29-17)20-9-7-19(8-10-20)18-5-3-2-4-6-18/h2-10,21,26H,11-16H2,1H3
• InChIKey: VKLKSBNZQLYZBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-hydroxyethyl)({[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl})amino]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-[(2-hydroxyethyl)({[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl})amino]-1λ^6-thiolane-1,1-dione
• 别名: 2-[{[2-(4-biphenylyl)-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): 1.6193322
• LogD (pH = 7.4): 1.8946154
• Log P: 1.8995444
• 摩尔折射率: 127.0187 cm^3
• 极化性: 47.7735 Å^3
• 极化表面积: 83.64 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: 6
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.2
• 极化表面积: 83.64 Å^2
• 可自由旋转的化学键: 7