methyl[(7-methyl-1H-1,3-benzodiazol-2-yl)methyl]{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}amine

• ChemBase编号: 450778
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: n1c(occ1CN(Cc1nc2c([nH]1)c(ccc2)C)C)C(C)C
• Canonical SMILES: CN(Cc1[nH]c2c(n1)cccc2C)Cc1coc(n1)C(C)C
• InChI: InChI=1S/C17H22N4O/c1-11(2)17-18-13(10-22-17)8-21(4)9-15-19-14-7-5-6-12(3)16(14)20-15/h5-7,10-11H,8-9H2,1-4H3,(H,19,20)
• InChIKey: IXYXNOAFAHPYLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(7-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)[(4-methyl-3H-1,3-benzodiazol-2-yl)methyl]amine
• 别名: 1-(2-isopropyl-1,3-oxazol-4-yl)-N-methyl-N-[(7-methyl-1H-benzimidazol-2-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 11.864895
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4198773
• LogD (pH = 7.4): 2.8908827
• Log P: 2.901912
• 摩尔折射率: 86.3213 cm^3
• 极化性: 34.485382 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: 2.81
• LOG S: -2.77
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 5