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

• ChemBase编号: 551438
• 分子式: C22H30N2O4
• 平均质量: 386.4846
• 单一同位素质量: 386.22055745
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)C)C)CN1C(CC(=O)OCC)CCCC1
• Canonical SMILES: CCOC(=O)CC1CCCCN1Cc1nc(oc1C)c1ccc(c(c1)C)OC
• InChI: InChI=1S/C22H30N2O4/c1-5-27-21(25)13-18-8-6-7-11-24(18)14-19-16(3)28-22(23-19)17-9-10-20(26-4)15(2)12-17/h9-10,12,18H,5-8,11,13-14H2,1-4H3
• InChIKey: SWPGHRMRGKRBKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(1-{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-2-yl)acetate
• IUPAC传统名: ethyl 2-(1-{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-2-yl)acetate
• 别名: ethyl (1-{[2-(4-methoxy-3-methylphenyl)-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): 1.3756869
• LogD (pH = 7.4): 3.104873
• Log P: 3.6459188
• 摩尔折射率: 118.6575 cm^3
• 极化性: 42.60324 Å^3
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.48
• LOG S: -4.12
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 5