5-methyl-N-{4-[2-(oxolan-3-yl)-1H-imidazol-1-yl]phenyl}furan-2-carboxamide

• ChemBase编号: 684717
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: c1(n(c2ccc(NC(=O)c3oc(cc3)C)cc2)ccn1)C1COCC1
• Canonical SMILES: Cc1ccc(o1)C(=O)Nc1ccc(cc1)n1ccnc1C1COCC1
• InChI: InChI=1S/C19H19N3O3/c1-13-2-7-17(25-13)19(23)21-15-3-5-16(6-4-15)22-10-9-20-18(22)14-8-11-24-12-14/h2-7,9-10,14H,8,11-12H2,1H3,(H,21,23)
• InChIKey: VZYNEXMEDSEFEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-{4-[2-(oxolan-3-yl)-1H-imidazol-1-yl]phenyl}furan-2-carboxamide
• IUPAC传统名: 5-methyl-N-{4-[2-(oxolan-3-yl)imidazol-1-yl]phenyl}furan-2-carboxamide
• 别名: 5-methyl-N-{4-[2-(tetrahydrofuran-3-yl)-1H-imidazol-1-yl]phenyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 12.385515
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5824671
• LogD (pH = 7.4): 2.2997706
• Log P: 2.3435123
• 摩尔折射率: 105.5169 cm^3
• 极化性: 35.91113 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: 2.62
• LOG S: -3.9
• 极化表面积: 69.29 Å^2
• 可自由旋转的化学键: 4