3,5-dichloro-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-4-(prop-2-en-1-yloxy)benzamide

• ChemBase编号: 392892
• 分子式: C16H17Cl2N3O2
• 平均质量: 354.23108
• 单一同位素质量: 353.06978216
• SMILES: C(=O)(c1cc(c(c(c1)Cl)OCC=C)Cl)N(Cc1nc(c[nH]1)C)C
• Canonical SMILES: C=CCOc1c(Cl)cc(cc1Cl)C(=O)N(Cc1[nH]cc(n1)C)C
• InChI: InChI=1S/C16H17Cl2N3O2/c1-4-5-23-15-12(17)6-11(7-13(15)18)16(22)21(3)9-14-19-8-10(2)20-14/h4,6-8H,1,5,9H2,2-3H3,(H,19,20)
• InChIKey: WAJCCSITJQOGTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dichloro-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-4-(prop-2-en-1-yloxy)benzamide
• IUPAC传统名: 3,5-dichloro-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-4-(prop-2-en-1-yloxy)benzamide
• 别名: 4-(allyloxy)-3,5-dichloro-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: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2351394
• LogD (pH = 7.4): 2.8442411
• Log P: 2.8634458
• 摩尔折射率: 91.6512 cm^3
• 极化性: 34.8188 Å^3
• 极化表面积: 58.22 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: 2.91
• LOG S: -4.27
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6