N-[2-(1H-imidazol-1-yl)ethyl]-3-(5-methylfuran-2-yl)benzamide

• ChemBase编号: 743338
• 分子式: C17H17N3O2
• 平均质量: 295.33578
• 单一同位素质量: 295.1320768
• SMILES: c1(oc(cc1)C)c1cc(C(=O)NCCn2cncc2)ccc1
• Canonical SMILES: Cc1ccc(o1)c1cccc(c1)C(=O)NCCn1cncc1
• InChI: InChI=1S/C17H17N3O2/c1-13-5-6-16(22-13)14-3-2-4-15(11-14)17(21)19-8-10-20-9-7-18-12-20/h2-7,9,11-12H,8,10H2,1H3,(H,19,21)
• InChIKey: RCYOTESHEAWLMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-1-yl)ethyl]-3-(5-methylfuran-2-yl)benzamide
• IUPAC传统名: N-[2-(imidazol-1-yl)ethyl]-3-(5-methylfuran-2-yl)benzamide
• 别名: N-[2-(1H-imidazol-1-yl)ethyl]-3-(5-methyl-2-furyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.871328
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3297997
• LogD (pH = 7.4): 1.7941362
• Log P: 1.8615224
• 摩尔折射率: 84.6504 cm^3
• 极化性: 32.83015 Å^3
• 极化表面积: 60.06 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: 1
• Log P: 2.59
• LOG S: -3.57
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 5