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

• ChemBase编号: 687948
• 分子式: C21H24N4O4
• 平均质量: 396.43966
• 单一同位素质量: 396.17975527
• SMILES: n1c(c2c(c(OC)ccc2)OC)noc1c1cnc(N(CC2OCCC2)C)cc1
• Canonical SMILES: COc1c(OC)cccc1c1noc(n1)c1ccc(nc1)N(CC1CCCO1)C
• InChI: InChI=1S/C21H24N4O4/c1-25(13-15-6-5-11-28-15)18-10-9-14(12-22-18)21-23-20(24-29-21)16-7-4-8-17(26-2)19(16)27-3/h4,7-10,12,15H,5-6,11,13H2,1-3H3
• InChIKey: CNFHFVGGWBTQKH-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-(oxolan-2-ylmethyl)pyridin-2-amine
• IUPAC传统名: 5-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-(oxolan-2-ylmethyl)pyridin-2-amine
• 别名: 5-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-(tetrahydro-2-furanylmethyl)-2-pyridinamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.6343403
• LogD (pH = 7.4): 3.7186863
• Log P: 3.7198808
• 摩尔折射率: 130.9531 cm^3
• 极化性: 42.297478 Å^3
• 极化表面积: 82.74 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: 2.72
• LOG S: -4.48
• 极化表面积: 82.74 Å^2
• 可自由旋转的化学键: 5