5-methyl-N-{4-[(quinolin-8-yl)carbamoyl]phenyl}furan-3-carboxamide

• ChemBase编号: 655768
• 分子式: C22H17N3O3
• 平均质量: 371.38868
• 单一同位素质量: 371.12699142
• SMILES: c1(C(=O)Nc2ccc(C(=O)Nc3c4ncccc4ccc3)cc2)cc(oc1)C
• Canonical SMILES: Cc1occ(c1)C(=O)Nc1ccc(cc1)C(=O)Nc1cccc2c1nccc2
• InChI: InChI=1S/C22H17N3O3/c1-14-12-17(13-28-14)22(27)24-18-9-7-16(8-10-18)21(26)25-19-6-2-4-15-5-3-11-23-20(15)19/h2-13H,1H3,(H,24,27)(H,25,26)
• InChIKey: GMPFATBTLIHDCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-{4-[(quinolin-8-yl)carbamoyl]phenyl}furan-3-carboxamide
• IUPAC传统名: 5-methyl-N-{4-[(quinolin-8-yl)carbamoyl]phenyl}furan-3-carboxamide
• 别名: 5-methyl-N-{4-[(8-quinolinylamino)carbonyl]phenyl}-3-furamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 11.884788
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.651132
• LogD (pH = 7.4): 3.654421
• Log P: 3.654477
• 摩尔折射率: 108.7094 cm^3
• 极化性: 40.794773 Å^3
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.63
• LOG S: -5.01
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 4