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

• ChemBase编号: 858402
• 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(NC2CCCC2)cc1
• Canonical SMILES: COc1c(OC)cccc1c1noc(n1)c1ccc(nc1)NC1CCCC1
• InChI: InChI=1S/C20H22N4O3/c1-25-16-9-5-8-15(18(16)26-2)19-23-20(27-24-19)13-10-11-17(21-12-13)22-14-6-3-4-7-14/h5,8-12,14H,3-4,6-7H2,1-2H3,(H,21,22)
• InChIKey: WHQMRTXRHPHSCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.402784
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.9176867
• LogD (pH = 7.4): 4.0319524
• Log P: 4.0336337
• 摩尔折射率: 124.8768 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.51
• LOG S: -5.3
• 极化表面积: 82.3 Å^2
• 可自由旋转的化学键: 4