3-[2-(furan-3-yl)-1H-imidazol-1-yl]-N-(2-methylphenyl)benzamide

• ChemBase编号: 760311
• 分子式: C21H17N3O2
• 平均质量: 343.37858
• 单一同位素质量: 343.1320768
• SMILES: c1(n(c2cc(C(=O)Nc3c(C)cccc3)ccc2)ccn1)c1cocc1
• Canonical SMILES: O=C(c1cccc(c1)n1ccnc1c1ccoc1)Nc1ccccc1C
• InChI: InChI=1S/C21H17N3O2/c1-15-5-2-3-8-19(15)23-21(25)16-6-4-7-18(13-16)24-11-10-22-20(24)17-9-12-26-14-17/h2-14H,1H3,(H,23,25)
• InChIKey: RJIUJWQEVIWDRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(furan-3-yl)-1H-imidazol-1-yl]-N-(2-methylphenyl)benzamide
• IUPAC传统名: 3-[2-(furan-3-yl)imidazol-1-yl]-N-(2-methylphenyl)benzamide
• 别名: 3-[2-(3-furyl)-1H-imidazol-1-yl]-N-(2-methylphenyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.297937
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.239486
• LogD (pH = 7.4): 4.501723
• Log P: 4.5067325
• 摩尔折射率: 122.1961 cm^3
• 极化性: 38.943047 Å^3
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.45
• LOG S: -5.5
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 4