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

• ChemBase编号: 495775
• 分子式: C13H18N4O
• 平均质量: 246.30822
• 单一同位素质量: 246.14806122
• SMILES: c1(n(cnc1)C)CN(Cc1noc(c1)C1CC1)C
• Canonical SMILES: CN(Cc1cncn1C)Cc1noc(c1)C1CC1
• InChI: InChI=1S/C13H18N4O/c1-16(8-12-6-14-9-17(12)2)7-11-5-13(18-15-11)10-3-4-10/h5-6,9-10H,3-4,7-8H2,1-2H3
• InChIKey: URHKDDYNJCRICO-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-imidazol-5-yl)methyl]amine
• IUPAC传统名: [(5-cyclopropyl-1,2-oxazol-3-yl)methyl](methyl)[(3-methylimidazol-4-yl)methyl]amine
• 别名: 1-(5-cyclopropylisoxazol-3-yl)-N-methyl-N-[(1-methyl-1H-imidazol-5-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.01836043
• LogD (pH = 7.4): 0.6882458
• Log P: 0.7336708
• 摩尔折射率: 70.2052 cm^3
• 极化性: 26.250326 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: 0.33
• LOG S: -0.27
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 5