2-[(2-methylprop-2-en-1-yl)oxy]-N-[2-(pyridin-3-yloxy)propyl]benzamide

• ChemBase编号: 677700
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: c1(C(=O)NCC(Oc2cnccc2)C)c(OCC(=C)C)cccc1
• Canonical SMILES: CC(=C)COc1ccccc1C(=O)NCC(Oc1cccnc1)C
• InChI: InChI=1S/C19H22N2O3/c1-14(2)13-23-18-9-5-4-8-17(18)19(22)21-11-15(3)24-16-7-6-10-20-12-16/h4-10,12,15H,1,11,13H2,2-3H3,(H,21,22)
• InChIKey: QRYBGOAQIMOMQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-methylprop-2-en-1-yl)oxy]-N-[2-(pyridin-3-yloxy)propyl]benzamide
• IUPAC传统名: 2-[(2-methylprop-2-en-1-yl)oxy]-N-[2-(pyridin-3-yloxy)propyl]benzamide
• 别名: 2-[(2-methylprop-2-en-1-yl)oxy]-N-[2-(pyridin-3-yloxy)propyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.099963
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6396325
• LogD (pH = 7.4): 2.706513
• Log P: 2.7074542
• 摩尔折射率: 92.7551 cm^3
• 极化性: 35.85911 Å^3
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.48
• LOG S: -4.55
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 8