{[2-(furan-2-yl)pyrimidin-5-yl]methyl}(methyl)[(3-methyl-1,2-oxazol-5-yl)methyl]amine

• ChemBase编号: 404226
• 分子式: C15H16N4O2
• 平均质量: 284.31314
• 单一同位素质量: 284.12732577
• SMILES: c1(onc(c1)C)CN(Cc1cnc(nc1)c1occc1)C
• Canonical SMILES: CN(Cc1onc(c1)C)Cc1cnc(nc1)c1ccco1
• InChI: InChI=1S/C15H16N4O2/c1-11-6-13(21-18-11)10-19(2)9-12-7-16-15(17-8-12)14-4-3-5-20-14/h3-8H,9-10H2,1-2H3
• InChIKey: QOCFXGVEEMOKDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(furan-2-yl)pyrimidin-5-yl]methyl}(methyl)[(3-methyl-1,2-oxazol-5-yl)methyl]amine
• IUPAC传统名: {[2-(furan-2-yl)pyrimidin-5-yl]methyl}(methyl)[(3-methyl-1,2-oxazol-5-yl)methyl]amine
• 别名: 1-[2-(2-furyl)pyrimidin-5-yl]-N-methyl-N-[(3-methylisoxazol-5-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5508426
• LogD (pH = 7.4): 1.5917233
• Log P: 1.6510427
• 摩尔折射率: 89.5906 cm^3
• 极化性: 30.082708 Å^3
• 极化表面积: 68.19 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: 6
• 质子供体: 0
• Log P: 1.06
• LOG S: -1.17
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 5