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

• ChemBase编号: 390168
• 分子式: C27H24N4O
• 平均质量: 420.50566
• 单一同位素质量: 420.19501141
• SMILES: n1c(c(oc1c1ccc(cc1)c1ccccc1)C)CN(Cc1cc2nccnc2cc1)C
• Canonical SMILES: CN(Cc1nc(oc1C)c1ccc(cc1)c1ccccc1)Cc1ccc2c(c1)nccn2
• InChI: InChI=1S/C27H24N4O/c1-19-26(18-31(2)17-20-8-13-24-25(16-20)29-15-14-28-24)30-27(32-19)23-11-9-22(10-12-23)21-6-4-3-5-7-21/h3-16H,17-18H2,1-2H3
• InChIKey: OTMXHYOVTJILME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.103845
• LogD (pH = 7.4): 4.6249123
• Log P: 4.8598685
• 摩尔折射率: 136.1804 cm^3
• 极化性: 51.835224 Å^3
• 极化表面积: 55.05 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: 4.77
• LOG S: -5.43
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 6