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

• ChemBase编号: 647879
• 分子式: C25H23N5O3
• 平均质量: 441.48182
• 单一同位素质量: 441.18008962
• SMILES: c1(nc(c(o1)C)CN(Cc1nc(no1)c1ccncc1)C)c1c2c(c(cc1)OC)cccc2
• Canonical SMILES: COc1ccc(c2c1cccc2)c1oc(c(n1)CN(Cc1onc(n1)c1ccncc1)C)C
• InChI: InChI=1S/C25H23N5O3/c1-16-21(14-30(2)15-23-28-24(29-33-23)17-10-12-26-13-11-17)27-25(32-16)20-8-9-22(31-3)19-7-5-4-6-18(19)20/h4-13H,14-15H2,1-3H3
• InChIKey: NDSGMATWMRVESO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl){[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: {[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl){[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: 1-[2-(4-methoxy-1-naphthyl)-5-methyl-1,3-oxazol-4-yl]-N-methyl-N-{[3-(4-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.4423473
• LogD (pH = 7.4): 3.900828
• Log P: 3.9113214
• 摩尔折射率: 145.7625 cm^3
• 极化性: 49.51802 Å^3
• 极化表面积: 90.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.98
• LOG S: -3.73
• 极化表面积: 90.31 Å^2
• 可自由旋转的化学键: 6