5-methyl-N-[4-(5-methylfuran-2-amido)phenyl]pyridine-3-carboxamide

• ChemBase编号: 552258
• 分子式: C19H17N3O3
• 平均质量: 335.35658
• 单一同位素质量: 335.12699142
• SMILES: c1(C(=O)Nc2ccc(NC(=O)c3cc(cnc3)C)cc2)oc(cc1)C
• Canonical SMILES: Cc1cncc(c1)C(=O)Nc1ccc(cc1)NC(=O)c1ccc(o1)C
• InChI: InChI=1S/C19H17N3O3/c1-12-9-14(11-20-10-12)18(23)21-15-4-6-16(7-5-15)22-19(24)17-8-3-13(2)25-17/h3-11H,1-2H3,(H,21,23)(H,22,24)
• InChIKey: WCELADSELGPLNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[4-(5-methylfuran-2-amido)phenyl]pyridine-3-carboxamide
• IUPAC传统名: 5-methyl-N-[4-(5-methylfuran-2-amido)phenyl]pyridine-3-carboxamide
• 别名: 5-methyl-N-{4-[(5-methyl-2-furoyl)amino]phenyl}nicotinamide

理论计算性质

JChem

• Acid pKa: 11.950847
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7006607
• LogD (pH = 7.4): 2.7124083
• Log P: 2.7125723
• 摩尔折射率: 97.5499 cm^3
• 极化性: 35.059074 Å^3
• 极化表面积: 84.23 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: 2
• Log P: 2.58
• LOG S: -3.85
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 4