[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]({[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine

• ChemBase编号: 568671
• 分子式: C24H28N4O2
• 平均质量: 404.50472
• 单一同位素质量: 404.22122616
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)C)C)CN(Cc1nc2c([nH]1)cc(c(c2)C)C)C
• Canonical SMILES: COc1ccc(cc1C)c1nc(c(o1)C)CN(Cc1[nH]c2c(n1)cc(c(c2)C)C)C
• InChI: InChI=1S/C24H28N4O2/c1-14-10-19-20(11-15(14)2)26-23(25-19)13-28(5)12-21-17(4)30-24(27-21)18-7-8-22(29-6)16(3)9-18/h7-11H,12-13H2,1-6H3,(H,25,26)
• InChIKey: KWPOFBOXIGDHEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]({[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine
• IUPAC传统名: [(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]({[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine
• 别名: 1-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 11.960404
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.913998
• LogD (pH = 7.4): 4.6072326
• Log P: 4.628828
• 摩尔折射率: 129.4761 cm^3
• 极化性: 47.141445 Å^3
• 极化表面积: 67.18 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: 1
• Log P: 4.63
• LOG S: -5.56
• 极化表面积: 67.18 Å^2
• 可自由旋转的化学键: 5