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

• ChemBase编号: 219154
• 分子式: C23H23N3O6
• 平均质量: 437.44522
• 单一同位素质量: 437.15868547
• SMILES: n1c(noc1CCNC(=O)COc1cc2c(C(=O)CC(O2)(C)C)c(c1)O)c1ccccc1
• Canonical SMILES: O=C(COc1cc(O)c2c(c1)OC(CC2=O)(C)C)NCCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C23H23N3O6/c1-23(2)12-17(28)21-16(27)10-15(11-18(21)31-23)30-13-19(29)24-9-8-20-25-22(26-32-20)14-6-4-3-5-7-14/h3-7,10-11,27H,8-9,12-13H2,1-2H3,(H,24,29)
• InChIKey: YGFWEWXMMJKHFO-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-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]acetamide
• IUPAC传统名: 2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-1-benzopyran-7-yl)oxy]-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]acetamide

登记号

• PubChem SID: 164275064
• PubChem CID: 16409073

理论计算性质

• Acid pKa: 9.876395
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 3.1217973
• LogD (pH = 7.4): 3.120375
• Log P: 3.1218157
• 摩尔折射率: 126.0351 cm^3
• 极化性: 44.424477 Å^3
• 极化表面积: 123.78 Å^2
• 可自由旋转的化学键: 7
• 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