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

• ChemBase编号: 459577
• 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(NC(C2CC2)C)cc1
• Canonical SMILES: COc1c(OC)cccc1c1noc(n1)c1ccc(nc1)NC(C1CC1)C
• InChI: InChI=1S/C20H22N4O3/c1-12(13-7-8-13)22-17-10-9-14(11-21-17)20-23-19(24-27-20)15-5-4-6-16(25-2)18(15)26-3/h4-6,9-13H,7-8H2,1-3H3,(H,21,22)
• InChIKey: DONORYKFAXOYSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.403164
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.8053806
• LogD (pH = 7.4): 3.919644
• Log P: 3.9213252
• 摩尔折射率: 124.8244 cm^3
• 极化性: 39.75739 Å^3
• 极化表面积: 82.3 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: 6
• 质子供体: 1
• Log P: 3.32
• LOG S: -5.09
• 极化表面积: 82.3 Å^2
• 可自由旋转的化学键: 5