{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)amine

• ChemBase编号: 857117
• 分子式: C21H21ClN4O
• 平均质量: 380.87064
• 单一同位素质量: 380.14038899
• SMILES: c1(n2c(nc1C)cccc2)CN(Cc1nc(oc1C)c1cc(Cl)ccc1)C
• Canonical SMILES: CN(Cc1c(C)nc2n1cccc2)Cc1nc(oc1C)c1cccc(c1)Cl
• InChI: InChI=1S/C21H21ClN4O/c1-14-19(26-10-5-4-9-20(26)23-14)13-25(3)12-18-15(2)27-21(24-18)16-7-6-8-17(22)11-16/h4-11H,12-13H2,1-3H3
• InChIKey: OKGLQYYZMDFXHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)amine
• IUPAC传统名: {[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)amine
• 别名: 1-[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]-N-methyl-N-[(2-methylimidazo[1,2-a]pyridin-3-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7579774
• LogD (pH = 7.4): 3.2046561
• Log P: 3.32853
• 摩尔折射率: 118.804 cm^3
• 极化性: 41.574196 Å^3
• 极化表面积: 46.57 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: 5
• 质子供体: 0
• Log P: 3.75
• LOG S: -4.35
• 极化表面积: 46.57 Å^2
• 可自由旋转的化学键: 5