2-methoxy-N-[4-(5-methylfuran-2-amido)phenyl]pyridine-4-carboxamide

• ChemBase编号: 626193
• 分子式: C19H17N3O4
• 平均质量: 351.35598
• 单一同位素质量: 351.12190604
• SMILES: c1(C(=O)Nc2ccc(NC(=O)c3cc(ncc3)OC)cc2)oc(cc1)C
• Canonical SMILES: COc1nccc(c1)C(=O)Nc1ccc(cc1)NC(=O)c1ccc(o1)C
• InChI: InChI=1S/C19H17N3O4/c1-12-3-8-16(26-12)19(24)22-15-6-4-14(5-7-15)21-18(23)13-9-10-20-17(11-13)25-2/h3-11H,1-2H3,(H,21,23)(H,22,24)
• InChIKey: PGBOXLORFHMQAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-[4-(5-methylfuran-2-amido)phenyl]pyridine-4-carboxamide
• IUPAC传统名: 2-methoxy-N-[4-(5-methylfuran-2-amido)phenyl]pyridine-4-carboxamide
• 别名: 2-methoxy-N-{4-[(5-methyl-2-furoyl)amino]phenyl}isonicotinamide

理论计算性质

JChem

• Acid pKa: 11.902751
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6359348
• LogD (pH = 7.4): 2.6359243
• Log P: 2.6359372
• 摩尔折射率: 99.2854 cm^3
• 极化性: 35.836685 Å^3
• 极化表面积: 93.46 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: 2.89
• LOG S: -4.23
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 5