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

• ChemBase编号: 226636
• 分子式: C20H22N2O5
• 平均质量: 370.39908
• 单一同位素质量: 370.15287181
• SMILES: c12C(=O)CC(Oc1cc(cc2O)OCC(=O)NCCc1ncccc1)(C)C
• Canonical SMILES: O=C(COc1cc(O)c2c(c1)OC(CC2=O)(C)C)NCCc1ccccn1
• InChI: InChI=1S/C20H22N2O5/c1-20(2)11-16(24)19-15(23)9-14(10-17(19)27-20)26-12-18(25)22-8-6-13-5-3-4-7-21-13/h3-5,7,9-10,23H,6,8,11-12H2,1-2H3,(H,22,25)
• InChIKey: FOOYBCUKDQKJFP-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-[2-(pyridin-2-yl)ethyl]acetamide
• IUPAC传统名: 2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-1-benzopyran-7-yl)oxy]-N-[2-(pyridin-2-yl)ethyl]acetamide

登记号

• PubChem SID: 164282546
• PubChem CID: 71753794

理论计算性质

• Acid pKa: 9.876398
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.8734657
• LogD (pH = 7.4): 1.9154602
• Log P: 1.9174811
• 摩尔折射率: 98.0018 cm^3
• 极化性: 38.122334 Å^3
• 极化表面积: 97.75 Å^2
• 可自由旋转的化学键: 6
• 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