methyl({[4-(5-methylfuran-2-yl)phenyl]methyl})(1,2-oxazol-3-ylmethyl)amine

• ChemBase编号: 859763
• 分子式: C17H18N2O2
• 平均质量: 282.33702
• 单一同位素质量: 282.13682783
• SMILES: c1(oc(cc1)C)c1ccc(CN(Cc2nocc2)C)cc1
• Canonical SMILES: CN(Cc1nocc1)Cc1ccc(cc1)c1ccc(o1)C
• InChI: InChI=1S/C17H18N2O2/c1-13-3-8-17(21-13)15-6-4-14(5-7-15)11-19(2)12-16-9-10-20-18-16/h3-10H,11-12H2,1-2H3
• InChIKey: ZYXFRVRQWZYYCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[4-(5-methylfuran-2-yl)phenyl]methyl})(1,2-oxazol-3-ylmethyl)amine
• IUPAC传统名: methyl({[4-(5-methylfuran-2-yl)phenyl]methyl})(1,2-oxazol-3-ylmethyl)amine
• 别名: (isoxazol-3-ylmethyl)methyl[4-(5-methyl-2-furyl)benzyl]amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8371046
• LogD (pH = 7.4): 2.9247165
• Log P: 2.9921663
• 摩尔折射率: 82.8099 cm^3
• 极化性: 32.54301 Å^3
• 极化表面积: 42.41 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: 3.24
• LOG S: -3.02
• 极化表面积: 42.41 Å^2
• 可自由旋转的化学键: 5