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

• ChemBase编号: 220546
• 分子式: C17H23NO6
• 平均质量: 337.36762
• 单一同位素质量: 337.15253746
• SMILES: c12C(=O)CC(Oc1cc(cc2O)OCC(=O)NCCCOC)(C)C
• Canonical SMILES: COCCCNC(=O)COc1cc(O)c2c(c1)OC(CC2=O)(C)C
• InChI: InChI=1S/C17H23NO6/c1-17(2)9-13(20)16-12(19)7-11(8-14(16)24-17)23-10-15(21)18-5-4-6-22-3/h7-8,19H,4-6,9-10H2,1-3H3,(H,18,21)
• InChIKey: ZDPYCSNHYMBIDV-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-(3-methoxypropyl)acetamide
• IUPAC传统名: 2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-1-benzopyran-7-yl)oxy]-N-(3-methoxypropyl)acetamide

登记号

• PubChem SID: 164276456
• PubChem CID: 17572342

理论计算性质

• Acid pKa: 9.876399
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1051618
• LogD (pH = 7.4): 1.1037439
• Log P: 1.1051799
• 摩尔折射率: 87.2778 cm^3
• 极化性: 33.8457 Å^3
• 极化表面积: 94.09 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