5-(2-chlorophenyl)-N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]furan-2-carboxamide

• ChemBase编号: 619957
• 分子式: C18H18ClN3O3
• 平均质量: 359.80682
• 单一同位素质量: 359.10366913
• SMILES: c1(oc(c2c(Cl)cccc2)cc1)C(=O)N(Cc1n(ccn1)C)CCO
• Canonical SMILES: OCCN(C(=O)c1ccc(o1)c1ccccc1Cl)Cc1nccn1C
• InChI: InChI=1S/C18H18ClN3O3/c1-21-9-8-20-17(21)12-22(10-11-23)18(24)16-7-6-15(25-16)13-4-2-3-5-14(13)19/h2-9,23H,10-12H2,1H3
• InChIKey: DUXBWAMACAWTFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chlorophenyl)-N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]furan-2-carboxamide
• IUPAC传统名: 5-(2-chlorophenyl)-N-(2-hydroxyethyl)-N-[(1-methylimidazol-2-yl)methyl]furan-2-carboxamide
• 别名: 5-(2-chlorophenyl)-N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 15.57268
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1669538
• LogD (pH = 7.4): 1.6978415
• Log P: 1.7154996
• 摩尔折射率: 95.2226 cm^3
• 极化性: 37.189793 Å^3
• 极化表面积: 71.5 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: 4
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.75
• 极化表面积: 71.5 Å^2
• 可自由旋转的化学键: 6