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

• ChemBase编号: 403676
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)C)C)CN1CCC(CC1)CCCOC
• Canonical SMILES: COCCCC1CCN(CC1)Cc1nc(oc1C)c1ccc(c(c1)C)OC
• InChI: InChI=1S/C22H32N2O3/c1-16-14-19(7-8-21(16)26-4)22-23-20(17(2)27-22)15-24-11-9-18(10-12-24)6-5-13-25-3/h7-8,14,18H,5-6,9-13,15H2,1-4H3
• InChIKey: UDMUZXMZSNHBSB-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}-4-(3-methoxypropyl)piperidine
• IUPAC传统名: 1-{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(3-methoxypropyl)piperidine
• 别名: 1-{[2-(4-methoxy-3-methylphenyl)-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): 1.1638231
• LogD (pH = 7.4): 2.9370546
• Log P: 3.751058
• 摩尔折射率: 119.1161 cm^3
• 极化性: 42.53315 Å^3
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.85
• LOG S: -3.87
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 6