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

• ChemBase编号: 793925
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: C(=O)(c1c(OCC(=C)C)cccc1)N(Cc1n(ccn1)CC)C
• Canonical SMILES: CCn1ccnc1CN(C(=O)c1ccccc1OCC(=C)C)C
• InChI: InChI=1S/C18H23N3O2/c1-5-21-11-10-19-17(21)12-20(4)18(22)15-8-6-7-9-16(15)23-13-14(2)3/h6-11H,2,5,12-13H2,1,3-4H3
• InChIKey: LROCEQQAXPPMOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8135463
• LogD (pH = 7.4): 2.3311741
• Log P: 2.3478317
• 摩尔折射率: 91.3774 cm^3
• 极化性: 34.652374 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.56
• LOG S: -3.67
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7