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

• ChemBase编号: 619961
• 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(N(C2CCOCC2)C)cc1
• Canonical SMILES: COc1c(OC)cccc1c1noc(n1)c1ccc(nc1)N(C1CCOCC1)C
• InChI: InChI=1S/C21H24N4O4/c1-25(15-9-11-28-12-10-15)18-8-7-14(13-22-18)21-23-20(24-29-21)16-5-4-6-17(26-2)19(16)27-3/h4-8,13,15H,9-12H2,1-3H3
• InChIKey: HGFOEUPEQRFLEY-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-(oxan-4-yl)pyridin-2-amine
• IUPAC传统名: 5-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-(oxan-4-yl)pyridin-2-amine
• 别名: 5-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-(tetrahydro-2H-pyran-4-yl)-2-pyridinamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.233611
• LogD (pH = 7.4): 3.3162253
• Log P: 3.3173926
• 摩尔折射率: 131.1739 cm^3
• 极化性: 42.29745 Å^3
• 极化表面积: 82.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.87
• LOG S: -4.05
• 极化表面积: 82.74 Å^2
• 可自由旋转的化学键: 4