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

• ChemBase编号: 507217
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: c1(nc(c(o1)C)CN1C(CCOC)CCCC1)c1c(c(c(cc1)OC)C)C
• Canonical SMILES: COCCC1CCCCN1Cc1nc(oc1C)c1ccc(c(c1C)C)OC
• InChI: InChI=1S/C22H32N2O3/c1-15-16(2)21(26-5)10-9-19(15)22-23-20(17(3)27-22)14-24-12-7-6-8-18(24)11-13-25-4/h9-10,18H,6-8,11-14H2,1-5H3
• InChIKey: BEKYWIQELIMHPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0693235
• LogD (pH = 7.4): 2.8184464
• Log P: 3.9546263
• 摩尔折射率: 119.3059 cm^3
• 极化性: 42.455143 Å^3
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.04
• LOG S: -3.27
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 5