2-methyl-N-(2-{[(1-methyl-1H-imidazol-2-yl)methyl]carbamoyl}phenyl)furan-3-carboxamide

• ChemBase编号: 839344
• 分子式: C18H18N4O3
• 平均质量: 338.36052
• 单一同位素质量: 338.13789046
• SMILES: c1(C(=O)Nc2c(C(=O)NCc3n(ccn3)C)cccc2)c(occ1)C
• Canonical SMILES: O=C(c1ccccc1NC(=O)c1ccoc1C)NCc1nccn1C
• InChI: InChI=1S/C18H18N4O3/c1-12-13(7-10-25-12)18(24)21-15-6-4-3-5-14(15)17(23)20-11-16-19-8-9-22(16)2/h3-10H,11H2,1-2H3,(H,20,23)(H,21,24)
• InChIKey: FONWRTUQSPHJNF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.249449
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4802443
• LogD (pH = 7.4): 2.014195
• Log P: 2.0320995
• 摩尔折射率: 95.0208 cm^3
• 极化性: 34.450027 Å^3
• 极化表面积: 89.16 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: 5
• 质子供体: 2
• Log P: 1.11
• LOG S: -4.81
• 极化表面积: 89.16 Å^2
• 可自由旋转的化学键: 5