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

• ChemBase编号: 397030
• 分子式: C16H17Cl2N3O2
• 平均质量: 354.23108
• 单一同位素质量: 353.06978216
• SMILES: c1(n(ccn1)CC)CNC(=O)c1cc(c(c(c1)Cl)OCC=C)Cl
• Canonical SMILES: C=CCOc1c(Cl)cc(cc1Cl)C(=O)NCc1nccn1CC
• InChI: InChI=1S/C16H17Cl2N3O2/c1-3-7-23-15-12(17)8-11(9-13(15)18)16(22)20-10-14-19-5-6-21(14)4-2/h3,5-6,8-9H,1,4,7,10H2,2H3,(H,20,22)
• InChIKey: QWMGGPPNJLIJPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dichloro-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-(prop-2-en-1-yloxy)benzamide
• IUPAC传统名: 3,5-dichloro-N-[(1-ethylimidazol-2-yl)methyl]-4-(prop-2-en-1-yloxy)benzamide
• 别名: 4-(allyloxy)-3,5-dichloro-N-[(1-ethyl-1H-imidazol-2-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.234453
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5514648
• LogD (pH = 7.4): 3.072011
• Log P: 3.0888836
• 摩尔折射率: 91.8083 cm^3
• 极化性: 34.81408 Å^3
• 极化表面积: 56.15 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: 1
• Log P: 3.33
• LOG S: -4.63
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 7