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

• ChemBase编号: 653096
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)C)C)CN1C(C)CCCC1
• Canonical SMILES: COc1ccc(cc1C)c1nc(c(o1)C)CN1CCCCC1C
• InChI: InChI=1S/C19H26N2O2/c1-13-11-16(8-9-18(13)22-4)19-20-17(15(3)23-19)12-21-10-6-5-7-14(21)2/h8-9,11,14H,5-7,10,12H2,1-4H3
• InChIKey: IEAOBUSWRBIVMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.087873
• LogD (pH = 7.4): 2.8607087
• Log P: 3.7850287
• 摩尔折射率: 103.1044 cm^3
• 极化性: 36.321896 Å^3
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.2
• LOG S: -3.58
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 3