5-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(oxan-3-ylmethyl)pyridin-2-amine

• ChemBase编号: 561861
• 分子式: C21H24N4O4
• 平均质量: 396.43966
• 单一同位素质量: 396.17975527
• SMILES: n1c(c2c(c(OC)ccc2)OC)noc1c1cnc(NCC2COCCC2)cc1
• Canonical SMILES: COc1c(OC)cccc1c1noc(n1)c1ccc(nc1)NCC1CCCOC1
• InChI: InChI=1S/C21H24N4O4/c1-26-17-7-3-6-16(19(17)27-2)20-24-21(29-25-20)15-8-9-18(23-12-15)22-11-14-5-4-10-28-13-14/h3,6-9,12,14H,4-5,10-11,13H2,1-2H3,(H,22,23)
• InChIKey: JOGCZZSIGFRIEE-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-(oxan-3-ylmethyl)pyridin-2-amine
• IUPAC传统名: 5-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(oxan-3-ylmethyl)pyridin-2-amine
• 别名: 5-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(tetrahydro-2H-pyran-3-ylmethyl)-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 19.983341
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.0220132
• LogD (pH = 7.4): 3.1434007
• Log P: 3.145203
• 摩尔折射率: 131.6583 cm^3
• 极化性: 42.297955 Å^3
• 极化表面积: 91.53 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: 7
• 质子供体: 1
• Log P: 2.29
• LOG S: -4.85
• 极化表面积: 91.53 Å^2
• 可自由旋转的化学键: 5