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

• ChemBase编号: 645863
• 分子式: C21H21N5O4
• 平均质量: 407.42254
• 单一同位素质量: 407.15935418
• SMILES: n1c(c2c(c(OC)ccc2)OC)noc1c1cnc(N(C(c2nocc2)C)C)cc1
• Canonical SMILES: COc1c(OC)cccc1c1noc(n1)c1ccc(nc1)N(C(c1nocc1)C)C
• InChI: InChI=1S/C21H21N5O4/c1-13(16-10-11-29-24-16)26(2)18-9-8-14(12-22-18)21-23-20(25-30-21)15-6-5-7-17(27-3)19(15)28-4/h5-13H,1-4H3
• InChIKey: URKSPNITKIUDPU-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-[1-(1,2-oxazol-3-yl)ethyl]pyridin-2-amine
• IUPAC传统名: 5-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]pyridin-2-amine
• 别名: 5-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[1-(3-isoxazolyl)ethyl]-N-methyl-2-pyridinamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 4.2018943
• LogD (pH = 7.4): 4.2748
• Log P: 4.275817
• 摩尔折射率: 132.7247 cm^3
• 极化性: 42.394783 Å^3
• 极化表面积: 99.54 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: 8
• 质子供体: 0
• Log P: 2.3
• LOG S: -4.51
• 极化表面积: 99.54 Å^2
• 可自由旋转的化学键: 5