methyl 1-{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-2-carboxylate

• ChemBase编号: 849940
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)C)C)CN1C(C(=O)OC)CCCC1
• Canonical SMILES: COC(=O)C1CCCCN1Cc1nc(oc1C)c1ccc(c(c1)C)OC
• InChI: InChI=1S/C20H26N2O4/c1-13-11-15(8-9-18(13)24-3)19-21-16(14(2)26-19)12-22-10-6-5-7-17(22)20(23)25-4/h8-9,11,17H,5-7,10,12H2,1-4H3
• InChIKey: XSGSSWQOTRUUJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-2-carboxylate
• IUPAC传统名: methyl 1-{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-2-carboxylate
• 别名: methyl 1-{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.713968
• LogD (pH = 7.4): 3.1929872
• Log P: 3.2042873
• 摩尔折射率: 109.2846 cm^3
• 极化性: 38.922672 Å^3
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.64
• LOG S: -3.43
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 4