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

• ChemBase编号: 499208
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: n1c(noc1c1cnc(NCCc2c(c(OC)ccc2)OC)cc1)C1CC1
• Canonical SMILES: COc1c(CCNc2ccc(cn2)c2onc(n2)C2CC2)cccc1OC
• InChI: InChI=1S/C20H22N4O3/c1-25-16-5-3-4-13(18(16)26-2)10-11-21-17-9-8-15(12-22-17)20-23-19(24-27-20)14-6-7-14/h3-5,8-9,12,14H,6-7,10-11H2,1-2H3,(H,21,22)
• InChIKey: UKTPHGXELJHVSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.5054092
• LogD (pH = 7.4): 3.627554
• Log P: 3.6293693
• 摩尔折射率: 114.4437 cm^3
• 极化性: 38.918705 Å^3
• 极化表面积: 82.3 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: 6
• 质子供体: 1
• Log P: 3.22
• LOG S: -5.44
• 极化表面积: 82.3 Å^2
• 可自由旋转的化学键: 6