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

• ChemBase编号: 830402
• 分子式: C22H32N2O4
• 平均质量: 388.50048
• 单一同位素质量: 388.23620751
• SMILES: c1(nc(c(o1)C)CN1C(CCOC)CCCC1)c1c(c(c(cc1)OC)C)OC
• Canonical SMILES: COCCC1CCCCN1Cc1nc(oc1C)c1ccc(c(c1OC)C)OC
• InChI: InChI=1S/C22H32N2O4/c1-15-20(26-4)10-9-18(21(15)27-5)22-23-19(16(2)28-22)14-24-12-7-6-8-17(24)11-13-25-3/h9-10,17H,6-8,11-14H2,1-5H3
• InChIKey: ZTVJXDROYPJYES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.45106268
• LogD (pH = 7.4): 2.2102394
• Log P: 3.2835338
• 摩尔折射率: 120.7279 cm^3
• 极化性: 43.211796 Å^3
• 极化表面积: 56.96 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: 6
• 质子供体: 0
• Log P: 3.39
• LOG S: -2.81
• 极化表面积: 56.96 Å^2
• 可自由旋转的化学键: 5