N-(4-{[2-(1H-imidazol-4-yl)ethyl]carbamoyl}-2-methylphenyl)furan-2-carboxamide

• ChemBase编号: 664127
• 分子式: C18H18N4O3
• 平均质量: 338.36052
• 单一同位素质量: 338.13789046
• SMILES: C(=O)(Nc1c(cc(C(=O)NCCc2nc[nH]c2)cc1)C)c1occc1
• Canonical SMILES: O=C(c1ccc(c(c1)C)NC(=O)c1ccco1)NCCc1c[nH]cn1
• InChI: InChI=1S/C18H18N4O3/c1-12-9-13(17(23)20-7-6-14-10-19-11-21-14)4-5-15(12)22-18(24)16-3-2-8-25-16/h2-5,8-11H,6-7H2,1H3,(H,19,21)(H,20,23)(H,22,24)
• InChIKey: FJIOEPOTLXZVAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.328529
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.8485035
• LogD (pH = 7.4): 1.5855285
• Log P: 1.6376027
• 摩尔折射率: 94.7433 cm^3
• 极化性: 34.528896 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: 0.38
• LOG S: -2.0
• 极化表面积: 100.02 Å^2
• 可自由旋转的化学键: 6