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

• ChemBase编号: 221148
• 分子式: C26H30N2O7
• 平均质量: 482.5256
• 单一同位素质量: 482.20530131
• SMILES: c12c(C(=O)CC3(O1)CCN(C(=O)C)CC3)ccc(c2)OCC(=O)NCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CNC(=O)COc2ccc3c(c2)OC2(CC3=O)CCN(CC2)C(=O)C)ccc1OC
• InChI: InChI=1S/C26H30N2O7/c1-17(29)28-10-8-26(9-11-28)14-21(30)20-6-5-19(13-23(20)35-26)34-16-25(31)27-15-18-4-7-22(32-2)24(12-18)33-3/h4-7,12-13H,8-11,14-16H2,1-3H3,(H,27,31)
• InChIKey: CGMVPLCJDMNZGK-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-[(3,4-dimethoxyphenyl)methyl]acetamide
• IUPAC传统名: 2-{1'-acetyl-4-oxo-3H-spiro[1-benzopyran-2,4'-piperidine]-7-yloxy}-N-[(3,4-dimethoxyphenyl)methyl]acetamide

登记号

• PubChem SID: 164277058
• PubChem CID: 42507270

理论计算性质

• Acid pKa: 13.542042
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.63520837
• LogD (pH = 7.4): 0.6352088
• Log P: 0.6352091
• 摩尔折射率: 127.4819 cm^3
• 极化性: 49.47562 Å^3
• 极化表面积: 103.4 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