N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-3-methylfuran-2-carboxamide

• ChemBase编号: 414679
• 分子式: C17H17N3O2
• 平均质量: 295.33578
• 单一同位素质量: 295.1320768
• SMILES: C(=O)(c1c(cco1)C)NC(Cn1cncc1)c1ccccc1
• Canonical SMILES: O=C(c1occc1C)NC(c1ccccc1)Cn1cncc1
• InChI: InChI=1S/C17H17N3O2/c1-13-7-10-22-16(13)17(21)19-15(11-20-9-8-18-12-20)14-5-3-2-4-6-14/h2-10,12,15H,11H2,1H3,(H,19,21)
• InChIKey: LNHALLBCWHIUSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-3-methylfuran-2-carboxamide
• IUPAC传统名: N-[2-(imidazol-1-yl)-1-phenylethyl]-3-methylfuran-2-carboxamide
• 别名: N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-3-methyl-2-furamide

理论计算性质

JChem

• Acid pKa: 14.618544
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7812457
• LogD (pH = 7.4): 2.245651
• Log P: 2.3123972
• 摩尔折射率: 83.6885 cm^3
• 极化性: 31.480444 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: 2.35
• LOG S: -3.36
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 5