{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)(quinolin-5-ylmethyl)amine

• ChemBase编号: 650491
• 分子式: C24H25N3O2
• 平均质量: 387.4742
• 单一同位素质量: 387.19467706
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)C)C)CN(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: COc1ccc(cc1C)c1oc(c(n1)CN(Cc1cccc2c1cccn2)C)C
• InChI: InChI=1S/C24H25N3O2/c1-16-13-18(10-11-23(16)28-4)24-26-22(17(2)29-24)15-27(3)14-19-7-5-9-21-20(19)8-6-12-25-21/h5-13H,14-15H2,1-4H3
• InChIKey: ZVXRJWQQVSWCSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)(quinolin-5-ylmethyl)amine
• IUPAC传统名: {[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)(quinolin-5-ylmethyl)amine
• 别名: 1-[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]-N-methyl-N-(5-quinolinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1539536
• LogD (pH = 7.4): 3.8782437
• Log P: 4.400215
• 摩尔折射率: 125.0775 cm^3
• 极化性: 45.94249 Å^3
• 极化表面积: 51.39 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: 5
• 质子供体: 0
• Log P: 4.14
• LOG S: -4.32
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5