(1-{[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-4-yl)(thiophen-2-yl)methanol

• ChemBase编号: 513487
• 分子式: C20H24N2O2S2
• 平均质量: 388.54676
• 单一同位素质量: 388.12792002
• SMILES: c1(nc(c(o1)C)CN1CCC(C(c2sccc2)O)CC1)c1c(ccs1)C
• Canonical SMILES: OC(c1cccs1)C1CCN(CC1)Cc1nc(oc1C)c1sccc1C
• InChI: InChI=1S/C20H24N2O2S2/c1-13-7-11-26-19(13)20-21-16(14(2)24-20)12-22-8-5-15(6-9-22)18(23)17-4-3-10-25-17/h3-4,7,10-11,15,18,23H,5-6,8-9,12H2,1-2H3
• InChIKey: BXRPLUXDVZXXKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-4-yl)(thiophen-2-yl)methanol
• IUPAC传统名: (1-{[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-4-yl)(thiophen-2-yl)methanol
• 别名: (1-{[5-methyl-2-(3-methyl-2-thienyl)-1,3-oxazol-4-yl]methyl}-4-piperidinyl)(2-thienyl)methanol

理论计算性质

JChem

• Acid pKa: 13.816769
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1959658
• LogD (pH = 7.4): 3.7036486
• Log P: 3.9286888
• 摩尔折射率: 116.6853 cm^3
• 极化性: 41.33374 Å^3
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.31
• LOG S: -4.71
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 5