N-(4-{[2-(1H-imidazol-4-yl)ethyl]carbamoyl}phenyl)-2-methylfuran-3-carboxamide

• ChemBase编号: 476691
• 分子式: C18H18N4O3
• 平均质量: 338.36052
• 单一同位素质量: 338.13789046
• SMILES: c1(C(=O)Nc2ccc(C(=O)NCCc3nc[nH]c3)cc2)c(occ1)C
• Canonical SMILES: O=C(c1ccc(cc1)NC(=O)c1ccoc1C)NCCc1c[nH]cn1
• InChI: InChI=1S/C18H18N4O3/c1-12-16(7-9-25-12)18(24)22-14-4-2-13(3-5-14)17(23)20-8-6-15-10-19-11-21-15/h2-5,7,9-11H,6,8H2,1H3,(H,19,21)(H,20,23)(H,22,24)
• InChIKey: HTXNLACFKRGLII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[2-(1H-imidazol-4-yl)ethyl]carbamoyl}phenyl)-2-methylfuran-3-carboxamide
• IUPAC传统名: N-(4-{[2-(1H-imidazol-4-yl)ethyl]carbamoyl}phenyl)-2-methylfuran-3-carboxamide
• 别名: N-[4-({[2-(1H-imidazol-4-yl)ethyl]amino}carbonyl)phenyl]-2-methyl-3-furamide

理论计算性质

JChem

• Acid pKa: 12.166717
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.6146428
• LogD (pH = 7.4): 1.3517089
• Log P: 1.4037416
• 摩尔折射率: 94.9743 cm^3
• 极化性: 34.527416 Å^3
• 极化表面积: 100.02 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: 3
• Log P: 0.69
• LOG S: -2.26
• 极化表面积: 100.02 Å^2
• 可自由旋转的化学键: 6