3-ethoxy-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-4-(prop-2-en-1-yloxy)benzamide

• ChemBase编号: 557977
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: C(=O)(N(Cc1nc(c[nH]1)C)C)c1cc(c(cc1)OCC=C)OCC
• Canonical SMILES: C=CCOc1ccc(cc1OCC)C(=O)N(Cc1[nH]cc(n1)C)C
• InChI: InChI=1S/C18H23N3O3/c1-5-9-24-15-8-7-14(10-16(15)23-6-2)18(22)21(4)12-17-19-11-13(3)20-17/h5,7-8,10-11H,1,6,9,12H2,2-4H3,(H,19,20)
• InChIKey: UDLDQRZSMCPICM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethoxy-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-4-(prop-2-en-1-yloxy)benzamide
• IUPAC传统名: 3-ethoxy-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-4-(prop-2-en-1-yloxy)benzamide
• 别名: 4-(allyloxy)-3-ethoxy-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.999289
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2261868
• LogD (pH = 7.4): 1.8352885
• Log P: 1.8544933
• 摩尔折射率: 93.2534 cm^3
• 极化性: 35.339893 Å^3
• 极化表面积: 67.45 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: 4
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.39
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 8