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

• ChemBase编号: 634776
• 分子式: C16H18N4O
• 平均质量: 282.34032
• 单一同位素质量: 282.14806122
• SMILES: n1c(cc(o1)CN(Cc1n(ccn1)C)C)c1ccccc1
• Canonical SMILES: CN(Cc1nccn1C)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C16H18N4O/c1-19(12-16-17-8-9-20(16)2)11-14-10-15(18-21-14)13-6-4-3-5-7-13/h3-10H,11-12H2,1-2H3
• InChIKey: PUQKOKXKOUBLBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(1-methyl-1H-imidazol-2-yl)methyl][(3-phenyl-1,2-oxazol-5-yl)methyl]amine
• IUPAC传统名: methyl[(1-methylimidazol-2-yl)methyl][(3-phenyl-1,2-oxazol-5-yl)methyl]amine
• 别名: N-methyl-1-(1-methyl-1H-imidazol-2-yl)-N-[(3-phenyl-5-isoxazolyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2618006
• LogD (pH = 7.4): 2.0975993
• Log P: 2.1351104
• 摩尔折射率: 82.4755 cm^3
• 极化性: 32.49284 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: 1.41
• LOG S: -1.46
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 5