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

• ChemBase编号: 564924
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: c1(nc(c(o1)C)CN1CC(CN)CCC1)c1c(c(c(cc1)OC)C)OC
• Canonical SMILES: NCC1CCCN(C1)Cc1nc(oc1C)c1ccc(c(c1OC)C)OC
• InChI: InChI=1S/C20H29N3O3/c1-13-18(24-3)8-7-16(19(13)25-4)20-22-17(14(2)26-20)12-23-9-5-6-15(10-21)11-23/h7-8,15H,5-6,9-12,21H2,1-4H3
• InChIKey: CQWVFTAHLKDANW-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}piperidin-3-yl)methanamine
• IUPAC传统名: (1-{[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-yl)methanamine
• 别名: 1-(1-{[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-yl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6402836
• LogD (pH = 7.4): -0.72725236
• Log P: 2.0737514
• 摩尔折射率: 113.1078 cm^3
• 极化性: 40.363346 Å^3
• 极化表面积: 73.75 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: 6
• 质子供体: 1
• Log P: 2.43
• LOG S: -2.89
• 极化表面积: 73.75 Å^2
• 可自由旋转的化学键: 6