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

• ChemBase编号: 426669
• 分子式: C22H21N5O2
• 平均质量: 387.43444
• 单一同位素质量: 387.16952494
• SMILES: n1c(onc1COc1ccccc1)c1cnc(N(CCc2ncccc2)C)cc1
• Canonical SMILES: CN(c1ccc(cn1)c1onc(n1)COc1ccccc1)CCc1ccccn1
• InChI: InChI=1S/C22H21N5O2/c1-27(14-12-18-7-5-6-13-23-18)21-11-10-17(15-24-21)22-25-20(26-29-22)16-28-19-8-3-2-4-9-19/h2-11,13,15H,12,14,16H2,1H3
• InChIKey: WJODQFXLPGMREY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子受体: 6
• 质子供体: 0
• Log P: 3.24
• LOG S: -5.41
• 极化表面积: 77.17 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.944464
• LogD (pH = 7.4): 4.276544
• Log P: 4.2820954
• 摩尔折射率: 121.5803 cm^3
• 极化性: 42.21079 Å^3
• 极化表面积: 77.17 Å^2
• 可自由旋转的化学键: 8