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

• ChemBase编号: 649295
• 分子式: C22H30N2O5
• 平均质量: 402.484
• 单一同位素质量: 402.21547207
• SMILES: c1(nc(c(o1)C)CN1C(CC(=O)OCC)CCCC1)c1c(c(OC)ccc1)OC
• Canonical SMILES: CCOC(=O)CC1CCCCN1Cc1nc(oc1C)c1cccc(c1OC)OC
• InChI: InChI=1S/C22H30N2O5/c1-5-28-20(25)13-16-9-6-7-12-24(16)14-18-15(2)29-22(23-18)17-10-8-11-19(26-3)21(17)27-4/h8,10-11,16H,5-7,9,12-14H2,1-4H3
• InChIKey: VMAFMSMIALRPPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(1-{[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-2-yl)acetate
• IUPAC传统名: ethyl 2-(1-{[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-2-yl)acetate
• 别名: ethyl (1-{[2-(2,3-dimethoxyphenyl)-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): 0.7810006
• LogD (pH = 7.4): 2.4899883
• Log P: 2.974826
• 摩尔折射率: 120.0795 cm^3
• 极化性: 43.373703 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: 3.13
• LOG S: -3.14
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 5