1-[2-({4-methyl-6-oxo-6H-benzo[c]chromen-3-yl}oxy)acetyl]piperidine-4-carboxamide

• ChemBase编号: 205576
• 分子式: C22H22N2O5
• 平均质量: 394.42048
• 单一同位素质量: 394.15287181
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCC(=O)N1CCC(C(=O)N)CC1)cccc3
• Canonical SMILES: NC(=O)C1CCN(CC1)C(=O)COc1ccc2c(c1C)oc(=O)c1c2cccc1
• InChI: InChI=1S/C22H22N2O5/c1-13-18(28-12-19(25)24-10-8-14(9-11-24)21(23)26)7-6-16-15-4-2-3-5-17(15)22(27)29-20(13)16/h2-7,14H,8-12H2,1H3,(H2,23,26)
• InChIKey: NXXSJFHAQRBSKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({4-methyl-6-oxo-6H-benzo[c]chromen-3-yl}oxy)acetyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[2-({4-methyl-6-oxobenzo[c]chromen-3-yl}oxy)acetyl]piperidine-4-carboxamide

登记号

• PubChem SID: 164261486
• PubChem CID: 1773716

理论计算性质

• Acid pKa: 15.679458
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6656381
• LogD (pH = 7.4): 1.6656384
• Log P: 1.6656384
• 摩尔折射率: 106.3478 cm^3
• 极化性: 41.972263 Å^3
• 极化表面积: 98.93 Å^2
• 可自由旋转的化学键: 4
• 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