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

• ChemBase编号: 365452
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: n1c(c(oc1c1ccc(cc1)OC)C)CN1C(COC)CCCC1
• Canonical SMILES: COCC1CCCCN1Cc1nc(oc1C)c1ccc(cc1)OC
• InChI: InChI=1S/C19H26N2O3/c1-14-18(12-21-11-5-4-6-16(21)13-22-2)20-19(24-14)15-7-9-17(23-3)10-8-15/h7-10,16H,4-6,11-13H2,1-3H3
• InChIKey: CHAARZMQOXIAEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methoxymethyl)-1-{[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine
• IUPAC传统名: 2-(methoxymethyl)-1-{[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine
• 别名: 2-(methoxymethyl)-1-{[2-(4-methoxyphenyl)-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): 0.4716621
• LogD (pH = 7.4): 2.2260466
• Log P: 2.8678238
• 摩尔折射率: 104.3581 cm^3
• 极化性: 37.08152 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: 3.17
• LOG S: -2.38
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 4