methyl[(3-methylpyridin-4-yl)methyl]{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}amine

• ChemBase编号: 387862
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: c1(nc(on1)CN(Cc1c(cncc1)C)C)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1noc(n1)CN(Cc1ccncc1C)C
• InChI: InChI=1S/C20H24N4O4/c1-13-10-21-9-8-14(13)11-24(2)12-17-22-20(23-28-17)15-6-7-16(25-3)19(27-5)18(15)26-4/h6-10H,11-12H2,1-5H3
• InChIKey: VISAISXBDIJJCE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.3810965
• LogD (pH = 7.4): 2.5730152
• Log P: 2.650971
• 摩尔折射率: 116.8414 cm^3
• 极化性: 40.791767 Å^3
• 极化表面积: 82.74 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.01
• LOG S: -1.65
• 极化表面积: 82.74 Å^2
• 可自由旋转的化学键: 5