2-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]-N-(pyridin-3-ylmethyl)acetamide

• ChemBase编号: 216608
• 分子式: C19H20N2O5
• 平均质量: 356.3725
• 单一同位素质量: 356.13722175
• SMILES: c12C(=O)CC(Oc1cc(cc2O)OCC(=O)NCc1cnccc1)(C)C
• Canonical SMILES: O=C(NCc1cccnc1)COc1cc(O)c2c(c1)OC(CC2=O)(C)C
• InChI: InChI=1S/C19H20N2O5/c1-19(2)8-15(23)18-14(22)6-13(7-16(18)26-19)25-11-17(24)21-10-12-4-3-5-20-9-12/h3-7,9,22H,8,10-11H2,1-2H3,(H,21,24)
• InChIKey: UXLWFIZFCYNTBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]-N-(pyridin-3-ylmethyl)acetamide
• IUPAC传统名: 2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-1-benzopyran-7-yl)oxy]-N-(pyridin-3-ylmethyl)acetamide

登记号

• PubChem SID: 164272518
• PubChem CID: 8016218

理论计算性质

• Acid pKa: 9.87628
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.5264404
• LogD (pH = 7.4): 1.5965463
• Log P: 1.5989964
• 摩尔折射率: 93.8246 cm^3
• 极化性: 36.285973 Å^3
• 极化表面积: 97.75 Å^2
• 可自由旋转的化学键: 5
• 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