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

• ChemBase编号: 791361
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: n1c(onc1c1ccc(cc1)OC)c1cnc(N(Cc2ncccc2)C)cc1
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)c1ccc(nc1)N(Cc1ccccn1)C
• InChI: InChI=1S/C21H19N5O2/c1-26(14-17-5-3-4-12-22-17)19-11-8-16(13-23-19)21-24-20(25-28-21)15-6-9-18(27-2)10-7-15/h3-13H,14H2,1-2H3
• InChIKey: MOPALBPVBKPUDX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.153718
• LogD (pH = 7.4): 4.2491055
• Log P: 4.250431
• 摩尔折射率: 128.1687 cm^3
• 极化性: 41.127666 Å^3
• 极化表面积: 77.17 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: 6
• 质子供体: 0
• Log P: 3.36
• LOG S: -5.01
• 极化表面积: 77.17 Å^2
• 可自由旋转的化学键: 5