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

• ChemBase编号: 567637
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: c1(nc(c(o1)C)CN1CC(CCC1)CCN)c1c(c(c(cc1)OC)C)OC
• Canonical SMILES: NCCC1CCCN(C1)Cc1nc(oc1C)c1ccc(c(c1OC)C)OC
• InChI: InChI=1S/C21H31N3O3/c1-14-19(25-3)8-7-17(20(14)26-4)21-23-18(15(2)27-21)13-24-11-5-6-16(12-24)9-10-22/h7-8,16H,5-6,9-13,22H2,1-4H3
• InChIKey: QBCLELSYMAUVBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.375367
• LogD (pH = 7.4): -1.1899352
• Log P: 2.4767635
• 摩尔折射率: 117.8076 cm^3
• 极化性: 42.205826 Å^3
• 极化表面积: 73.75 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: 6
• 质子供体: 1
• Log P: 2.84
• LOG S: -3.34
• 极化表面积: 73.75 Å^2
• 可自由旋转的化学键: 7