[(5-cyclopropyl-1,2-oxazol-3-yl)methyl](methyl)[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]amine

• ChemBase编号: 462249
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: c1(nc2c(n1C)cccc2)CN(Cc1noc(c1)C1CC1)C
• Canonical SMILES: CN(Cc1nc2c(n1C)cccc2)Cc1noc(c1)C1CC1
• InChI: InChI=1S/C17H20N4O/c1-20(10-13-9-16(22-19-13)12-7-8-12)11-17-18-14-5-3-4-6-15(14)21(17)2/h3-6,9,12H,7-8,10-11H2,1-2H3
• InChIKey: SLAHZNIWWTWIPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-cyclopropyl-1,2-oxazol-3-yl)methyl](methyl)[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]amine
• IUPAC传统名: [(5-cyclopropyl-1,2-oxazol-3-yl)methyl](methyl)[(1-methyl-1,3-benzodiazol-2-yl)methyl]amine
• 别名: 1-(5-cyclopropylisoxazol-3-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): 1.9719578
• LogD (pH = 7.4): 2.2856166
• Log P: 2.2915642
• 摩尔折射率: 85.6104 cm^3
• 极化性: 33.751373 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: 2.97
• LOG S: -2.89
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 5