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

• ChemBase编号: 834631
• 分子式: C13H20N4O
• 平均质量: 248.3241
• 单一同位素质量: 248.16371128
• SMILES: c1(n(ccn1)CCC)CN(Cc1onc(c1)C)C
• Canonical SMILES: CCCn1ccnc1CN(Cc1onc(c1)C)C
• InChI: InChI=1S/C13H20N4O/c1-4-6-17-7-5-14-13(17)10-16(3)9-12-8-11(2)15-18-12/h5,7-8H,4,6,9-10H2,1-3H3
• InChIKey: HQTKIAOCLJSTCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(3-methyl-1,2-oxazol-5-yl)methyl][(1-propyl-1H-imidazol-2-yl)methyl]amine
• IUPAC传统名: methyl[(3-methyl-1,2-oxazol-5-yl)methyl][(1-propylimidazol-2-yl)methyl]amine
• 别名: N-methyl-1-(3-methylisoxazol-5-yl)-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): 0.39626506
• LogD (pH = 7.4): 1.0868868
• Log P: 1.1127353
• 摩尔折射率: 71.5754 cm^3
• 极化性: 26.973158 Å^3
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.33
• LOG S: -1.14
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 6