2-{1'-acetyl-4-oxo-3,4-dihydrospiro[1-benzopyran-2,4'-piperidine]-7-yloxy}-N-[2-(4-hydroxyphenyl)ethyl]acetamide

• ChemBase编号: 219676
• 分子式: C25H28N2O6
• 平均质量: 452.49962
• 单一同位素质量: 452.19473663
• SMILES: c12c(C(=O)CC3(O1)CCN(C(=O)C)CC3)ccc(c2)OCC(=O)NCCc1ccc(cc1)O
• Canonical SMILES: O=C(COc1ccc2c(c1)OC1(CC2=O)CCN(CC1)C(=O)C)NCCc1ccc(cc1)O
• InChI: InChI=1S/C25H28N2O6/c1-17(28)27-12-9-25(10-13-27)15-22(30)21-7-6-20(14-23(21)33-25)32-16-24(31)26-11-8-18-2-4-19(29)5-3-18/h2-7,14,29H,8-13,15-16H2,1H3,(H,26,31)
• InChIKey: WJVVBAFDZDMLGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1'-acetyl-4-oxo-3,4-dihydrospiro[1-benzopyran-2,4'-piperidine]-7-yloxy}-N-[2-(4-hydroxyphenyl)ethyl]acetamide
• IUPAC传统名: 2-{1'-acetyl-4-oxo-3H-spiro[1-benzopyran-2,4'-piperidine]-7-yloxy}-N-[2-(4-hydroxyphenyl)ethyl]acetamide

登记号

• PubChem SID: 164275586
• PubChem CID: 16409567

理论计算性质

• Acid pKa: 9.504579
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.93560404
• LogD (pH = 7.4): 0.93226707
• Log P: 0.9356475
• 摩尔折射率: 121.2914 cm^3
• 极化性: 46.867928 Å^3
• 极化表面积: 105.17 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