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

• ChemBase编号: 530819
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)C)C)CN1C(COC)CCCC1
• Canonical SMILES: COCC1CCCCN1Cc1nc(oc1C)c1ccc(c(c1)C)OC
• InChI: InChI=1S/C20H28N2O3/c1-14-11-16(8-9-19(14)24-4)20-21-18(15(2)25-20)12-22-10-6-5-7-17(22)13-23-3/h8-9,11,17H,5-7,10,12-13H2,1-4H3
• InChIKey: ORDKWIFDDVEYBN-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-(methoxymethyl)piperidine
• IUPAC传统名: 1-{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-(methoxymethyl)piperidine
• 别名: 2-(methoxymethyl)-1-{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9693144
• LogD (pH = 7.4): 2.726146
• Log P: 3.3812451
• 摩尔折射率: 109.3993 cm^3
• 极化性: 38.847195 Å^3
• 极化表面积: 47.73 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: 5
• 质子供体: 0
• Log P: 3.67
• LOG S: -3.13
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 4