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

• ChemBase编号: 471688
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: n1c(c(oc1c1ccc(cc1)OCC)C)CN1CCC(CC1)CCCOC
• Canonical SMILES: COCCCC1CCN(CC1)Cc1nc(oc1C)c1ccc(cc1)OCC
• InChI: InChI=1S/C22H32N2O3/c1-4-26-20-9-7-19(8-10-20)22-23-21(17(2)27-22)16-24-13-11-18(12-14-24)6-5-15-25-3/h7-10,18H,4-6,11-16H2,1-3H3
• InChIKey: CSOVBCKAWPHNDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0217472
• LogD (pH = 7.4): 2.7943907
• Log P: 3.5944445
• 摩尔折射率: 118.8235 cm^3
• 极化性: 42.61026 Å^3
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.88
• LOG S: -3.73
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 6