N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-3-[(2-methylprop-2-en-1-yl)oxy]benzamide

• ChemBase编号: 454996
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: n1(c(ncc1)CC)CCCNC(=O)c1cc(OCC(=C)C)ccc1
• Canonical SMILES: CCc1nccn1CCCNC(=O)c1cccc(c1)OCC(=C)C
• InChI: InChI=1S/C19H25N3O2/c1-4-18-20-10-12-22(18)11-6-9-21-19(23)16-7-5-8-17(13-16)24-14-15(2)3/h5,7-8,10,12-13H,2,4,6,9,11,14H2,1,3H3,(H,21,23)
• InChIKey: SABXZPMPDHZRSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-3-[(2-methylprop-2-en-1-yl)oxy]benzamide
• IUPAC传统名: N-[3-(2-ethylimidazol-1-yl)propyl]-3-[(2-methylprop-2-en-1-yl)oxy]benzamide
• 别名: N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-3-[(2-methylprop-2-en-1-yl)oxy]benzamide

理论计算性质

JChem

• Acid pKa: 14.599855
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6605166
• LogD (pH = 7.4): 2.4569643
• Log P: 2.6549892
• 摩尔折射率: 95.8145 cm^3
• 极化性: 36.496872 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.29
• LOG S: -4.4
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 9