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

• ChemBase编号: 410279
• 分子式: C23H28N2O4S
• 平均质量: 428.54442
• 单一同位素质量: 428.17697839
• SMILES: c1(nc(c(o1)C)CN1CCC(C(c2sccc2)O)CC1)c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1c1oc(c(n1)CN1CCC(CC1)C(c1cccs1)O)C
• InChI: InChI=1S/C23H28N2O4S/c1-15-18(24-23(29-15)17-6-4-7-19(27-2)22(17)28-3)14-25-11-9-16(10-12-25)21(26)20-8-5-13-30-20/h4-8,13,16,21,26H,9-12,14H2,1-3H3
• InChIKey: QYXCDOBBHFCCQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-yl)(thiophen-2-yl)methanol
• IUPAC传统名: (1-{[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-yl)(thiophen-2-yl)methanol
• 别名: (1-{[2-(2,3-dimethoxyphenyl)-5-methyl-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4663986
• LogD (pH = 7.4): 3.0412974
• Log P: 3.3227768
• 摩尔折射率: 127.6806 cm^3
• 极化性: 45.944637 Å^3
• 极化表面积: 67.96 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: 2.39
• LOG S: -4.28
• 极化表面积: 67.96 Å^2
• 可自由旋转的化学键: 5