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

• ChemBase编号: 326476
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(n(ccn1)C)CN(C(=O)c1cc(OCC(=C)C)ccc1)CC
• Canonical SMILES: CCN(C(=O)c1cccc(c1)OCC(=C)C)Cc1nccn1C
• InChI: InChI=1S/C18H23N3O2/c1-5-21(12-17-19-9-10-20(17)4)18(22)15-7-6-8-16(11-15)23-13-14(2)3/h6-11H,2,5,12-13H2,1,3-4H3
• InChIKey: WLCBKSWYLXYUEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-3-[(2-methylprop-2-en-1-yl)oxy]benzamide
• IUPAC传统名: N-ethyl-N-[(1-methylimidazol-2-yl)methyl]-3-[(2-methylprop-2-en-1-yl)oxy]benzamide
• 别名: N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-3-[(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): 1.7992495
• LogD (pH = 7.4): 2.3301709
• Log P: 2.3478317
• 摩尔折射率: 91.3774 cm^3
• 极化性: 34.65046 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