methyl[(1-methyl-1H-imidazol-2-yl)methyl]{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}amine

• ChemBase编号: 669616
• 分子式: C15H17N5O
• 平均质量: 283.32838
• 单一同位素质量: 283.14331019
• SMILES: n1c(cc(o1)CN(Cc1n(ccn1)C)C)c1ccncc1
• Canonical SMILES: CN(Cc1nccn1C)Cc1onc(c1)c1ccncc1
• InChI: InChI=1S/C15H17N5O/c1-19(11-15-17-7-8-20(15)2)10-13-9-14(18-21-13)12-3-5-16-6-4-12/h3-9H,10-11H2,1-2H3
• InChIKey: GAZMVCXNVSNHBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(1-methyl-1H-imidazol-2-yl)methyl]{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}amine
• IUPAC传统名: methyl[(1-methylimidazol-2-yl)methyl]{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}amine
• 别名: N-methyl-1-(1-methyl-1H-imidazol-2-yl)-N-[(3-pyridin-4-ylisoxazol-5-yl)methyl]methanamine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 0.34
• LOG S: -1.86
• 极化表面积: 59.98 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.039779756
• LogD (pH = 7.4): 0.87990266
• Log P: 0.917438
• 摩尔折射率: 80.3186 cm^3
• 极化性: 31.583138 Å^3
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 5