{[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)(quinoxalin-6-ylmethyl)amine

• ChemBase编号: 479891
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: n1c(c(oc1c1ccc(cc1)OC)C)CN(Cc1cc2nccnc2cc1)C
• Canonical SMILES: COc1ccc(cc1)c1nc(c(o1)C)CN(Cc1ccc2c(c1)nccn2)C
• InChI: InChI=1S/C22H22N4O2/c1-15-21(25-22(28-15)17-5-7-18(27-3)8-6-17)14-26(2)13-16-4-9-19-20(12-16)24-11-10-23-19/h4-12H,13-14H2,1-3H3
• InChIKey: QUQNQHZAYJAAQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)(quinoxalin-6-ylmethyl)amine
• IUPAC传统名: {[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)(quinoxalin-6-ylmethyl)amine
• 别名: 1-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]-N-methyl-N-(6-quinoxalinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2957755
• LogD (pH = 7.4): 2.8186393
• Log P: 3.054972
• 摩尔折射率: 117.5074 cm^3
• 极化性: 43.25868 Å^3
• 极化表面积: 64.28 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: 0
• Log P: 2.9
• LOG S: -3.2
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 5