N-(pyridin-3-yl)-5-(quinolin-8-yl)furan-2-carboxamide

• ChemBase编号: 779168
• 分子式: C19H13N3O2
• 平均质量: 315.32542
• 单一同位素质量: 315.10077667
• SMILES: c1(oc(C(=O)Nc2cnccc2)cc1)c1c2ncccc2ccc1
• Canonical SMILES: O=C(c1ccc(o1)c1cccc2c1nccc2)Nc1cccnc1
• InChI: InChI=1S/C19H13N3O2/c23-19(22-14-6-3-10-20-12-14)17-9-8-16(24-17)15-7-1-4-13-5-2-11-21-18(13)15/h1-12H,(H,22,23)
• InChIKey: XGHPYUUQDDJENE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(pyridin-3-yl)-5-(quinolin-8-yl)furan-2-carboxamide
• IUPAC传统名: N-(pyridin-3-yl)-5-(quinolin-8-yl)furan-2-carboxamide
• 别名: N-pyridin-3-yl-5-quinolin-8-yl-2-furamide

理论计算性质

JChem

• Acid pKa: 11.193458
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6010106
• LogD (pH = 7.4): 2.6320877
• Log P: 2.632586
• 摩尔折射率: 90.7605 cm^3
• 极化性: 36.53143 Å^3
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.14
• LOG S: -4.18
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 3