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

• ChemBase编号: 379858
• 分子式: C21H19N3O2
• 平均质量: 345.39446
• 单一同位素质量: 345.14772686
• SMILES: n1c(cc(o1)CN(Cc1c(c2occc2)cccc1)C)c1ccncc1
• Canonical SMILES: CN(Cc1ccccc1c1ccco1)Cc1onc(c1)c1ccncc1
• InChI: InChI=1S/C21H19N3O2/c1-24(14-17-5-2-3-6-19(17)21-7-4-12-25-21)15-18-13-20(23-26-18)16-8-10-22-11-9-16/h2-13H,14-15H2,1H3
• InChIKey: YPLUOMZWURXRLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(furan-2-yl)phenyl]methyl}(methyl){[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}amine
• IUPAC传统名: {[2-(furan-2-yl)phenyl]methyl}(methyl){[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}amine
• 别名: 1-[2-(2-furyl)phenyl]-N-methyl-N-{[3-(4-pyridinyl)-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): 0.7793609
• LogD (pH = 7.4): 2.5579865
• Log P: 3.4465375
• 摩尔折射率: 100.6672 cm^3
• 极化性: 40.886982 Å^3
• 极化表面积: 55.3 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: 5
• 质子供体: 0
• Log P: 2.99
• LOG S: -3.26
• 极化表面积: 55.3 Å^2
• 可自由旋转的化学键: 6