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

• ChemBase编号: 592389
• 分子式: C20H19N5O4
• 平均质量: 393.39596
• 单一同位素质量: 393.14370411
• SMILES: n1c(c2c(c(OC)ccc2)OC)noc1c1cnc(N(Cc2nocc2)C)cc1
• Canonical SMILES: COc1c(OC)cccc1c1noc(n1)c1ccc(nc1)N(Cc1nocc1)C
• InChI: InChI=1S/C20H19N5O4/c1-25(12-14-9-10-28-23-14)17-8-7-13(11-21-17)20-22-19(24-29-20)15-5-4-6-16(26-2)18(15)27-3/h4-11H,12H2,1-3H3
• InChIKey: GPFCVHRAJREVFF-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-(1,2-oxazol-3-ylmethyl)pyridin-2-amine
• IUPAC传统名: 5-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-(1,2-oxazol-3-ylmethyl)pyridin-2-amine
• 别名: 5-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(3-isoxazolylmethyl)-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): 3.6723614
• LogD (pH = 7.4): 3.7502277
• Log P: 3.7513213
• 摩尔折射率: 128.2308 cm^3
• 极化性: 40.558525 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: 1.99
• LOG S: -4.1
• 极化表面积: 99.54 Å^2
• 可自由旋转的化学键: 5