5-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-(2-methylprop-2-en-1-yl)pyridin-2-amine

• ChemBase编号: 597533
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: n1c(c2c(c(OC)ccc2)OC)noc1c1cnc(N(CC(=C)C)C)cc1
• Canonical SMILES: COc1c(OC)cccc1c1noc(n1)c1ccc(nc1)N(CC(=C)C)C
• InChI: InChI=1S/C20H22N4O3/c1-13(2)12-24(3)17-10-9-14(11-21-17)20-22-19(23-27-20)15-7-6-8-16(25-4)18(15)26-5/h6-11H,1,12H2,2-5H3
• InChIKey: UFCPZUQSCOCXHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-(2-methylprop-2-en-1-yl)pyridin-2-amine
• IUPAC传统名: 5-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-(2-methylprop-2-en-1-yl)pyridin-2-amine
• 别名: 5-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-(2-methyl-2-propen-1-yl)-2-pyridinamine

理论计算性质

JChem

• Log P: 4.368698
• 摩尔折射率: 126.1431 cm^3
• 极化性: 40.243706 Å^3
• 极化表面积: 73.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.286346
• LogD (pH = 7.4): 4.3675528

Provided by Chembridge

• Log P: 3.41
• LOG S: -4.59
• 极化表面积: 73.51 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 0