N-{3-[2-(furan-3-yl)-1H-imidazol-1-yl]-2-methylphenyl}-3-methylbutanamide

• ChemBase编号: 658620
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: n1(c(c2cocc2)ncc1)c1c(c(NC(=O)CC(C)C)ccc1)C
• Canonical SMILES: CC(CC(=O)Nc1cccc(c1C)n1ccnc1c1ccoc1)C
• InChI: InChI=1S/C19H21N3O2/c1-13(2)11-18(23)21-16-5-4-6-17(14(16)3)22-9-8-20-19(22)15-7-10-24-12-15/h4-10,12-13H,11H2,1-3H3,(H,21,23)
• InChIKey: UWWYKJCXUPRBBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[2-(furan-3-yl)-1H-imidazol-1-yl]-2-methylphenyl}-3-methylbutanamide
• IUPAC传统名: N-{3-[2-(furan-3-yl)imidazol-1-yl]-2-methylphenyl}-3-methylbutanamide
• 别名: N-{3-[2-(3-furyl)-1H-imidazol-1-yl]-2-methylphenyl}-3-methylbutanamide

理论计算性质

JChem

• Acid pKa: 14.189357
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.8183618
• LogD (pH = 7.4): 4.0796967
• Log P: 4.0846815
• 摩尔折射率: 115.3021 cm^3
• 极化性: 36.72717 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: 4.32
• LOG S: -5.25
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 5