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

• ChemBase编号: 367521
• 分子式: C13H20N4O
• 平均质量: 248.3241
• 单一同位素质量: 248.16371128
• SMILES: n1c(cc(o1)CN(Cc1n(cnc1)C)C)C(C)C
• Canonical SMILES: CN(Cc1cncn1C)Cc1onc(c1)C(C)C
• InChI: InChI=1S/C13H20N4O/c1-10(2)13-5-12(18-15-13)8-16(3)7-11-6-14-9-17(11)4/h5-6,9-10H,7-8H2,1-4H3
• InChIKey: CMLZVNVFEOQWOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(1-methyl-1H-imidazol-5-yl)methyl]{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}amine
• IUPAC传统名: [(3-isopropyl-1,2-oxazol-5-yl)methyl](methyl)[(3-methylimidazol-4-yl)methyl]amine
• 别名: 1-(3-isopropylisoxazol-5-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): 0.11736623
• LogD (pH = 7.4): 1.238545
• Log P: 1.3237617
• 摩尔折射率: 72.0547 cm^3
• 极化性: 26.971844 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: 0.62
• LOG S: -0.53
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 5