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

• ChemBase编号: 407890
• 分子式: C22H30N2O4
• 平均质量: 386.4846
• 单一同位素质量: 386.22055745
• SMILES: n1c(c(oc1c1ccc(cc1)OCC)C)CN1C(CC(=O)OCC)CCCC1
• Canonical SMILES: CCOC(=O)CC1CCCCN1Cc1nc(oc1C)c1ccc(cc1)OCC
• InChI: InChI=1S/C22H30N2O4/c1-4-26-19-11-9-17(10-12-19)22-23-20(16(3)28-22)15-24-13-7-6-8-18(24)14-21(25)27-5-2/h9-12,18H,4-8,13-15H2,1-3H3
• InChIKey: HGIIWPLFGGIZCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2343296
• LogD (pH = 7.4): 2.95978
• Log P: 3.4893053
• 摩尔折射率: 118.3649 cm^3
• 极化性: 42.67929 Å^3
• 极化表面积: 64.8 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: 6
• 质子供体: 0
• Log P: 4.51
• LOG S: -3.9
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 5