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

• ChemBase编号: 217893
• 分子式: C18H23NO6
• 平均质量: 349.37832
• 单一同位素质量: 349.15253746
• SMILES: c12C(=O)CC(Oc1cc(cc2O)OCC(=O)NCC1OCCC1)(C)C
• Canonical SMILES: O=C(COc1cc(O)c2c(c1)OC(CC2=O)(C)C)NCC1CCCO1
• InChI: InChI=1S/C18H23NO6/c1-18(2)8-14(21)17-13(20)6-12(7-15(17)25-18)24-10-16(22)19-9-11-4-3-5-23-11/h6-7,11,20H,3-5,8-10H2,1-2H3,(H,19,22)
• InChIKey: PDAVNZZRUASYHQ-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-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: 2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-1-benzopyran-7-yl)oxy]-N-(oxolan-2-ylmethyl)acetamide

登记号

• PubChem SID: 164273803
• PubChem CID: 16407882

理论计算性质

• Acid pKa: 9.876397
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.5107666
• LogD (pH = 7.4): 1.5093488
• Log P: 1.5107847
• 摩尔折射率: 89.6236 cm^3
• 极化性: 34.96196 Å^3
• 极化表面积: 94.09 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