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

• ChemBase编号: 732085
• 分子式: C21H19N3O2
• 平均质量: 345.39446
• 单一同位素质量: 345.14772686
• SMILES: n1c(cc(o1)CN(Cc1cc(c2occc2)ccc1)C)c1cnccc1
• Canonical SMILES: CN(Cc1onc(c1)c1cccnc1)Cc1cccc(c1)c1ccco1
• InChI: InChI=1S/C21H19N3O2/c1-24(14-16-5-2-6-17(11-16)21-8-4-10-25-21)15-19-12-20(23-26-19)18-7-3-9-22-13-18/h2-13H,14-15H2,1H3
• InChIKey: UOQKUILDFCMDCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(furan-2-yl)phenyl]methyl}(methyl){[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}amine
• IUPAC传统名: {[3-(furan-2-yl)phenyl]methyl}(methyl){[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}amine
• 别名: 1-[3-(2-furyl)phenyl]-N-methyl-N-{[3-(3-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): 1.0360297
• LogD (pH = 7.4): 2.805688
• Log P: 3.4465375
• 摩尔折射率: 100.6672 cm^3
• 极化性: 40.888203 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: 3.09
• LOG S: -3.35
• 极化表面积: 55.3 Å^2
• 可自由旋转的化学键: 6