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

• ChemBase编号: 220669
• 分子式: C27H32N2O7
• 平均质量: 496.55218
• 单一同位素质量: 496.22095137
• SMILES: c12c(C(=O)CC3(O1)CCN(C(=O)C)CC3)ccc(c2)OCC(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCNC(=O)COc2ccc3c(c2)OC2(CC3=O)CCN(CC2)C(=O)C)ccc1OC
• InChI: InChI=1S/C27H32N2O7/c1-18(30)29-12-9-27(10-13-29)16-22(31)21-6-5-20(15-24(21)36-27)35-17-26(32)28-11-8-19-4-7-23(33-2)25(14-19)34-3/h4-7,14-15H,8-13,16-17H2,1-3H3,(H,28,32)
• InChIKey: DCQPNUPUYYABCW-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-(3,4-dimethoxyphenyl)ethyl]acetamide
• IUPAC传统名: 2-{1'-acetyl-4-oxo-3H-spiro[1-benzopyran-2,4'-piperidine]-7-yloxy}-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide

登记号

• PubChem SID: 164276579
• PubChem CID: 42506686

理论计算性质

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 14.185122
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.92386955
• LogD (pH = 7.4): 0.9238702
• Log P: 0.92387027
• 摩尔折射率: 132.2369 cm^3
• 极化性: 51.31165 Å^3
• 极化表面积: 103.4 Å^2

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds