N-[2-(1H-imidazol-4-yl)ethyl]-4-(5-methylfuran-2-yl)benzamide

• ChemBase编号: 546811
• 分子式: C17H17N3O2
• 平均质量: 295.33578
• 单一同位素质量: 295.1320768
• SMILES: c1(oc(cc1)C)c1ccc(C(=O)NCCc2nc[nH]c2)cc1
• Canonical SMILES: Cc1ccc(o1)c1ccc(cc1)C(=O)NCCc1c[nH]cn1
• InChI: InChI=1S/C17H17N3O2/c1-12-2-7-16(22-12)13-3-5-14(6-4-13)17(21)19-9-8-15-10-18-11-20-15/h2-7,10-11H,8-9H2,1H3,(H,18,20)(H,19,21)
• InChIKey: KRDDPWIAZLIJMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-4-yl)ethyl]-4-(5-methylfuran-2-yl)benzamide
• IUPAC传统名: N-[2-(1H-imidazol-4-yl)ethyl]-4-(5-methylfuran-2-yl)benzamide
• 别名: N-[2-(1H-imidazol-4-yl)ethyl]-4-(5-methyl-2-furyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.088857
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.0899847
• LogD (pH = 7.4): 1.8270568
• Log P: 1.8790833
• 摩尔折射率: 84.4545 cm^3
• 极化性: 32.829826 Å^3
• 极化表面积: 70.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.33
• LOG S: -3.34
• 极化表面积: 70.92 Å^2
• 可自由旋转的化学键: 5