2-({[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(thiophen-2-ylmethyl)amino)ethan-1-ol

• ChemBase编号: 559639
• 分子式: C20H24N2O3S
• 平均质量: 372.48116
• 单一同位素质量: 372.15076364
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)C)C)CN(Cc1sccc1)CCO
• Canonical SMILES: OCCN(Cc1nc(oc1C)c1ccc(c(c1)C)OC)Cc1cccs1
• InChI: InChI=1S/C20H24N2O3S/c1-14-11-16(6-7-19(14)24-3)20-21-18(15(2)25-20)13-22(8-9-23)12-17-5-4-10-26-17/h4-7,10-11,23H,8-9,12-13H2,1-3H3
• InChIKey: XBGQYBKMBDJOEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(thiophen-2-ylmethyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(thiophen-2-ylmethyl)amino)ethanol
• 别名: 2-[{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(2-thienylmethyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.591819
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8059828
• LogD (pH = 7.4): 3.269462
• Log P: 3.4653401
• 摩尔折射率: 114.3384 cm^3
• 极化性: 40.380802 Å^3
• 极化表面积: 58.73 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: 5
• 质子供体: 1
• Log P: 3.56
• LOG S: -3.02
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 7