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

• ChemBase编号: 450411
• 分子式: C22H21N5O3
• 平均质量: 403.43384
• 单一同位素质量: 403.16443956
• SMILES: n1c(c2c(c(OC)ccc2)OC)noc1c1cnc(N(Cc2cnccc2)C)cc1
• Canonical SMILES: COc1c(OC)cccc1c1noc(n1)c1ccc(nc1)N(Cc1cccnc1)C
• InChI: InChI=1S/C22H21N5O3/c1-27(14-15-6-5-11-23-12-15)19-10-9-16(13-24-19)22-25-21(26-30-22)17-7-4-8-18(28-2)20(17)29-3/h4-13H,14H2,1-3H3
• InChIKey: BRFNGAOBGQSXAN-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-(pyridin-3-ylmethyl)pyridin-2-amine
• IUPAC传统名: 5-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-(pyridin-3-ylmethyl)pyridin-2-amine
• 别名: 5-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-(3-pyridinylmethyl)-2-pyridinamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.7407348
• LogD (pH = 7.4): 3.893084
• Log P: 3.8952365
• 摩尔折射率: 135.1541 cm^3
• 极化性: 43.653034 Å^3
• 极化表面积: 86.4 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: 0
• Log P: 2.51
• LOG S: -4.33
• 极化表面积: 86.4 Å^2
• 可自由旋转的化学键: 5