5-hydroxy-2,2-dimethyl-7-[2-oxo-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethoxy]-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase编号: 219082
• 分子式: C22H23NO5
• 平均质量: 381.42172
• 单一同位素质量: 381.15762284
• SMILES: c12C(=O)CC(Oc1cc(cc2O)OCC(=O)N1Cc2c(CC1)cccc2)(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)COc1cc(O)c2c(c1)OC(CC2=O)(C)C
• InChI: InChI=1S/C22H23NO5/c1-22(2)11-18(25)21-17(24)9-16(10-19(21)28-22)27-13-20(26)23-8-7-14-5-3-4-6-15(14)12-23/h3-6,9-10,24H,7-8,11-13H2,1-2H3
• InChIKey: FUFRDLDDQQYQBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-2,2-dimethyl-7-[2-oxo-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethoxy]-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC传统名: 7-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-5-hydroxy-2,2-dimethyl-3H-1-benzopyran-4-one

登记号

• PubChem SID: 164274992
• PubChem CID: 16409001

理论计算性质

• Acid pKa: 9.876396
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0802152
• LogD (pH = 7.4): 3.0787973
• Log P: 3.0802333
• 摩尔折射率: 104.1878 cm^3
• 极化性: 40.10969 Å^3
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 3
• 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