ethyl 2-(1-{[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-2-yl)acetate

• ChemBase编号: 626323
• 分子式: C23H32N2O5
• 平均质量: 416.51058
• 单一同位素质量: 416.23112213
• SMILES: c1(nc(c(o1)C)CN1C(CC(=O)OCC)CCCC1)c1c(c(c(cc1)OC)C)OC
• Canonical SMILES: CCOC(=O)CC1CCCCN1Cc1nc(oc1C)c1ccc(c(c1OC)C)OC
• InChI: InChI=1S/C23H32N2O5/c1-6-29-21(26)13-17-9-7-8-12-25(17)14-19-16(3)30-23(24-19)18-10-11-20(27-4)15(2)22(18)28-5/h10-11,17H,6-9,12-14H2,1-5H3
• InChIKey: QZPAZTORWJXFBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(1-{[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-2-yl)acetate
• IUPAC传统名: ethyl 2-(1-{[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-2-yl)acetate
• 别名: ethyl (1-{[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-piperidinyl)acetate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.279062
• LogD (pH = 7.4): 2.9924095
• Log P: 3.4882476
• 摩尔折射率: 125.1207 cm^3
• 极化性: 45.133526 Å^3
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.98
• LOG S: -3.74
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 5