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

• ChemBase编号: 710407
• 分子式: C21H24N4OS
• 平均质量: 380.50646
• 单一同位素质量: 380.16708241
• SMILES: n1c(c2sc(cc2)C)oc(c1CN(Cc1nc2c([nH]1)cc(c(c2)C)C)C)C
• Canonical SMILES: CN(Cc1nc(oc1C)c1ccc(s1)C)Cc1[nH]c2c(n1)cc(c(c2)C)C
• InChI: InChI=1S/C21H24N4OS/c1-12-8-16-17(9-13(12)2)23-20(22-16)11-25(5)10-18-15(4)26-21(24-18)19-7-6-14(3)27-19/h6-9H,10-11H2,1-5H3,(H,22,23)
• InChIKey: DEALDPZIXVIRMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl](methyl){[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}amine
• IUPAC传统名: [(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl](methyl){[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}amine
• 别名: 1-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-methyl-N-{[5-methyl-2-(5-methyl-2-thienyl)-1,3-oxazol-4-yl]methyl}methanamine

理论计算性质

JChem

• Acid pKa: 11.960404
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.997967
• LogD (pH = 7.4): 4.6754313
• Log P: 4.696087
• 摩尔折射率: 119.9179 cm^3
• 极化性: 43.2747 Å^3
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.74
• LOG S: -5.53
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 5