methyl[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}amine

• ChemBase编号: 591962
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: c1(nc2c(n1C)cccc2)CN(Cc1nc(oc1)C(C)C)C
• Canonical SMILES: CN(Cc1nc2c(n1C)cccc2)Cc1coc(n1)C(C)C
• InChI: InChI=1S/C17H22N4O/c1-12(2)17-18-13(11-22-17)9-20(3)10-16-19-14-7-5-6-8-15(14)21(16)4/h5-8,11-12H,9-10H2,1-4H3
• InChIKey: LLPATMNVLHLXHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3015778
• LogD (pH = 7.4): 2.6065423
• Log P: 2.6121666
• 摩尔折射率: 86.1768 cm^3
• 极化性: 34.48284 Å^3
• 极化表面积: 47.09 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: 0
• Log P: 2.89
• LOG S: -2.84
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 5