N-(7-hydroxy-4-methyl-2-oxo-2H-chromen-8-yl)-N'-(pyridin-3-ylmethyl)ethanediamide

• ChemBase编号: 224661
• 分子式: C18H15N3O5
• 平均质量: 353.3288
• 单一同位素质量: 353.1011706
• SMILES: c12c(NC(=O)C(=O)NCc3cnccc3)c(ccc1c(cc(=O)o2)C)O
• Canonical SMILES: O=c1cc(C)c2c(o1)c(NC(=O)C(=O)NCc1cccnc1)c(cc2)O
• InChI: InChI=1S/C18H15N3O5/c1-10-7-14(23)26-16-12(10)4-5-13(22)15(16)21-18(25)17(24)20-9-11-3-2-6-19-8-11/h2-8,22H,9H2,1H3,(H,20,24)(H,21,25)
• InChIKey: ZGNOEDFYHBVRPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(7-hydroxy-4-methyl-2-oxo-2H-chromen-8-yl)-N'-(pyridin-3-ylmethyl)ethanediamide
• IUPAC传统名: N-(7-hydroxy-4-methyl-2-oxochromen-8-yl)-N'-(pyridin-3-ylmethyl)ethanediamide

登记号

• PubChem SID: 164280571
• PubChem CID: 52905183

理论计算性质

• Acid pKa: 7.107252
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.4669268
• LogD (pH = 7.4): 1.0817803
• Log P: 1.5500276
• 摩尔折射率: 93.644 cm^3
• 极化性: 34.834824 Å^3
• 极化表面积: 117.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds