N-[3-methyl-1-(pyridin-3-yl)butyl]-3-[(2-methylprop-2-en-1-yl)oxy]benzamide

• ChemBase编号: 367548
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: C(=O)(NC(c1cnccc1)CC(C)C)c1cc(OCC(=C)C)ccc1
• Canonical SMILES: CC(CC(c1cccnc1)NC(=O)c1cccc(c1)OCC(=C)C)C
• InChI: InChI=1S/C21H26N2O2/c1-15(2)11-20(18-8-6-10-22-13-18)23-21(24)17-7-5-9-19(12-17)25-14-16(3)4/h5-10,12-13,15,20H,3,11,14H2,1-2,4H3,(H,23,24)
• InChIKey: CZWAZYHSENGSDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.598327
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9731922
• LogD (pH = 7.4): 4.041032
• Log P: 4.041988
• 摩尔折射率: 100.4891 cm^3
• 极化性: 38.868496 Å^3
• 极化表面积: 51.22 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: 3
• 质子供体: 1
• Log P: 4.47
• LOG S: -4.19
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 8