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

• ChemBase编号: 734405
• 分子式: C23H24N4O3
• 平均质量: 404.46166
• 单一同位素质量: 404.18484065
• SMILES: c1(nc(c(o1)C)CN(Cc1cc2nccnc2cc1)C)c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1c1oc(c(n1)CN(Cc1ccc2c(c1)nccn2)C)C
• InChI: InChI=1S/C23H24N4O3/c1-15-20(26-23(30-15)17-6-5-7-21(28-3)22(17)29-4)14-27(2)13-16-8-9-18-19(12-16)25-11-10-24-18/h5-12H,13-14H2,1-4H3
• InChIKey: OPBVPNNYBGKNOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1588533
• LogD (pH = 7.4): 2.6698596
• Log P: 2.8973005
• 摩尔折射率: 123.9706 cm^3
• 极化性: 45.76677 Å^3
• 极化表面积: 73.51 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: 7
• 质子供体: 0
• Log P: 2.05
• LOG S: -2.98
• 极化表面积: 73.51 Å^2
• 可自由旋转的化学键: 5