methyl({[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl})[(1-propyl-1H-imidazol-2-yl)methyl]amine

• ChemBase编号: 485113
• 分子式: C15H24N4O
• 平均质量: 276.37726
• 单一同位素质量: 276.19501141
• SMILES: c1(n(ccn1)CCC)CN(Cc1noc(c1)C(C)C)C
• Canonical SMILES: CCCn1ccnc1CN(Cc1noc(c1)C(C)C)C
• InChI: InChI=1S/C15H24N4O/c1-5-7-19-8-6-16-15(19)11-18(4)10-13-9-14(12(2)3)20-17-13/h6,8-9,12H,5,7,10-11H2,1-4H3
• InChIKey: ZFVBQDFXPXEVKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl})[(1-propyl-1H-imidazol-2-yl)methyl]amine
• IUPAC传统名: [(5-isopropyl-1,2-oxazol-3-yl)methyl](methyl)[(1-propylimidazol-2-yl)methyl]amine
• 别名: 1-(5-isopropylisoxazol-3-yl)-N-methyl-N-[(1-propyl-1H-imidazol-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): 1.6498393
• LogD (pH = 7.4): 2.2111535
• Log P: 2.2298925
• 摩尔折射率: 80.7295 cm^3
• 极化性: 30.654167 Å^3
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.2
• LOG S: -2.09
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 7