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

• ChemBase编号: 737691
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: n1(c(ncc1)C1CC(OCC1)(C)C)c1cc(c(NC(=O)c2occc2)cc1)C
• Canonical SMILES: Cc1cc(ccc1NC(=O)c1ccco1)n1ccnc1C1CCOC(C1)(C)C
• InChI: InChI=1S/C22H25N3O3/c1-15-13-17(6-7-18(15)24-21(26)19-5-4-11-27-19)25-10-9-23-20(25)16-8-12-28-22(2,3)14-16/h4-7,9-11,13,16H,8,12,14H2,1-3H3,(H,24,26)
• InChIKey: SNJWDGDJKLQRML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[2-(2,2-dimethyloxan-4-yl)-1H-imidazol-1-yl]-2-methylphenyl}furan-2-carboxamide
• IUPAC传统名: N-{4-[2-(2,2-dimethyloxan-4-yl)imidazol-1-yl]-2-methylphenyl}furan-2-carboxamide
• 别名: N-{4-[2-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-1H-imidazol-1-yl]-2-methylphenyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 12.05749
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7969966
• LogD (pH = 7.4): 3.5760157
• Log P: 3.6431854
• 摩尔折射率: 119.2204 cm^3
• 极化性: 41.43154 Å^3
• 极化表面积: 69.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.05
• LOG S: -5.42
• 极化表面积: 69.29 Å^2
• 可自由旋转的化学键: 4