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

• ChemBase编号: 785160
• 分子式: C21H20FN5O3
• 平均质量: 409.4136032
• 单一同位素质量: 409.15501775
• SMILES: n1c(c(oc1c1cc(c(cc1)F)OC)C)CN(Cc1nc(no1)c1ccncc1)C
• Canonical SMILES: COc1cc(ccc1F)c1oc(c(n1)CN(Cc1onc(n1)c1ccncc1)C)C
• InChI: InChI=1S/C21H20FN5O3/c1-13-17(24-21(29-13)15-4-5-16(22)18(10-15)28-3)11-27(2)12-19-25-20(26-30-19)14-6-8-23-9-7-14/h4-10H,11-12H2,1-3H3
• InChIKey: ZPYSZRNDONVOTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(4-fluoro-3-methoxyphenyl)-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-fluoro-3-methoxyphenyl)-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-fluoro-3-methoxyphenyl)-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): 2.587769
• LogD (pH = 7.4): 3.046904
• Log P: 3.0574222
• 摩尔折射率: 129.5287 cm^3
• 极化性: 41.685066 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: 1.83
• LOG S: -3.01
• 极化表面积: 90.31 Å^2
• 可自由旋转的化学键: 6