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

• ChemBase编号: 679175
• 分子式: C19H18N6O2
• 平均质量: 362.38522
• 单一同位素质量: 362.14912385
• SMILES: n1c(onc1COC)c1cnc(N(Cc2nc3c(nc2)cccc3)C)cc1
• Canonical SMILES: COCc1noc(n1)c1ccc(nc1)N(Cc1cnc2c(n1)cccc2)C
• InChI: InChI=1S/C19H18N6O2/c1-25(11-14-10-20-15-5-3-4-6-16(15)22-14)18-8-7-13(9-21-18)19-23-17(12-26-2)24-27-19/h3-10H,11-12H2,1-2H3
• InChIKey: ZVIWLNYPHQQFET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-(quinoxalin-2-ylmethyl)pyridin-2-amine
• IUPAC传统名: 5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-(quinoxalin-2-ylmethyl)pyridin-2-amine
• 别名: 5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-(quinoxalin-2-ylmethyl)pyridin-2-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.8357685
• LogD (pH = 7.4): 2.9138384
• Log P: 2.9149349
• 摩尔折射率: 110.9215 cm^3
• 极化性: 39.329857 Å^3
• 极化表面积: 90.06 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: 7
• 质子供体: 0
• Log P: 2.69
• LOG S: -4.14
• 极化表面积: 90.06 Å^2
• 可自由旋转的化学键: 6