N-{4-[(1H-imidazol-2-ylmethyl)(methyl)carbamoyl]phenyl}-5-methylfuran-2-carboxamide

• ChemBase编号: 853574
• 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)N(Cc3ncc[nH]3)C)cc2)oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)C(=O)Nc1ccc(cc1)C(=O)N(Cc1[nH]ccn1)C
• InChI: InChI=1S/C18H18N4O3/c1-12-3-8-15(25-12)17(23)21-14-6-4-13(5-7-14)18(24)22(2)11-16-19-9-10-20-16/h3-10H,11H2,1-2H3,(H,19,20)(H,21,23)
• InChIKey: GXBRRDOMCCJRBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[(1H-imidazol-2-ylmethyl)(methyl)carbamoyl]phenyl}-5-methylfuran-2-carboxamide
• IUPAC传统名: N-{4-[(1H-imidazol-2-ylmethyl)(methyl)carbamoyl]phenyl}-5-methylfuran-2-carboxamide
• 别名: N-(4-{[(1H-imidazol-2-ylmethyl)(methyl)amino]carbonyl}phenyl)-5-methyl-2-furamide

理论计算性质

JChem

• Acid pKa: 11.604774
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6718501
• LogD (pH = 7.4): 1.2773694
• Log P: 1.3021005
• 摩尔折射率: 94.8983 cm^3
• 极化性: 34.528393 Å^3
• 极化表面积: 91.23 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: 4
• 质子供体: 2
• Log P: 1.04
• LOG S: -2.56
• 极化表面积: 91.23 Å^2
• 可自由旋转的化学键: 5