4-[(2-methylprop-2-en-1-yl)oxy]-N-[1-(5-methylpyridin-2-yl)ethyl]benzamide

• ChemBase编号: 570476
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: C(=O)(NC(c1ncc(cc1)C)C)c1ccc(OCC(=C)C)cc1
• Canonical SMILES: CC(=C)COc1ccc(cc1)C(=O)NC(c1ccc(cn1)C)C
• InChI: InChI=1S/C19H22N2O2/c1-13(2)12-23-17-8-6-16(7-9-17)19(22)21-15(4)18-10-5-14(3)11-20-18/h5-11,15H,1,12H2,2-4H3,(H,21,22)
• InChIKey: DDIMMZGBFWBGPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-methylprop-2-en-1-yl)oxy]-N-[1-(5-methylpyridin-2-yl)ethyl]benzamide
• IUPAC传统名: 4-[(2-methylprop-2-en-1-yl)oxy]-N-[1-(5-methylpyridin-2-yl)ethyl]benzamide
• 别名: 4-[(2-methylprop-2-en-1-yl)oxy]-N-[1-(5-methylpyridin-2-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.016097
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4889112
• LogD (pH = 7.4): 3.5343466
• Log P: 3.5349603
• 摩尔折射率: 91.4096 cm^3
• 极化性: 35.102936 Å^3
• 极化表面积: 51.22 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: 3
• 质子供体: 1
• Log P: 3.51
• LOG S: -3.17
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 6