2-oxo-N-{2-[(pyridin-3-yl)amino]ethyl}-2H-chromene-3-carboxamide

• ChemBase编号: 336325
• 分子式: C17H15N3O3
• 平均质量: 309.3193
• 单一同位素质量: 309.11134136
• SMILES: c1(c(=O)oc2c(c1)cccc2)C(=O)NCCNc1cnccc1
• Canonical SMILES: O=C(c1cc2ccccc2oc1=O)NCCNc1cccnc1
• InChI: InChI=1S/C17H15N3O3/c21-16(20-9-8-19-13-5-3-7-18-11-13)14-10-12-4-1-2-6-15(12)23-17(14)22/h1-7,10-11,19H,8-9H2,(H,20,21)
• InChIKey: URQAFLRGBKWWQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-N-{2-[(pyridin-3-yl)amino]ethyl}-2H-chromene-3-carboxamide
• IUPAC传统名: 2-oxo-N-[2-(pyridin-3-ylamino)ethyl]chromene-3-carboxamide
• 别名: 2-oxo-N-[2-(pyridin-3-ylamino)ethyl]-2H-chromene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.629216
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.56770164
• LogD (pH = 7.4): 0.8387811
• Log P: 0.8441627
• 摩尔折射率: 86.4677 cm^3
• 极化性: 32.276154 Å^3
• 极化表面积: 80.32 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: 4
• 质子供体: 2
• Log P: 0.06
• LOG S: -2.82
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 5