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

• ChemBase编号: 465946
• 分子式: C20H22N4O4
• 平均质量: 382.41308
• 单一同位素质量: 382.1641052
• SMILES: n1c(c2c(c(OC)ccc2)OC)noc1c1cnc(NCC2OCCC2)cc1
• Canonical SMILES: COc1c(OC)cccc1c1noc(n1)c1ccc(nc1)NCC1CCCO1
• InChI: InChI=1S/C20H22N4O4/c1-25-16-7-3-6-15(18(16)26-2)19-23-20(28-24-19)13-8-9-17(21-11-13)22-12-14-5-4-10-27-14/h3,6-9,11,14H,4-5,10,12H2,1-2H3,(H,21,22)
• InChIKey: QJEDUNVCEDSDEC-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-(oxolan-2-ylmethyl)pyridin-2-amine
• IUPAC传统名: 5-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(oxolan-2-ylmethyl)pyridin-2-amine
• 别名: 5-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(tetrahydro-2-furanylmethyl)-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 18.443308
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.9561872
• LogD (pH = 7.4): 3.0723755
• Log P: 3.0740893
• 摩尔折射率: 126.7183 cm^3
• 极化性: 40.459225 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: 2.5
• LOG S: -4.7
• 极化表面积: 91.53 Å^2
• 可自由旋转的化学键: 5