1-(2-{6-chloro-4-methyl-7-[(3-methylbut-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetyl)piperidine-4-carboxamide

• ChemBase编号: 216161
• 分子式: C23H27ClN2O5
• 平均质量: 446.92388
• 单一同位素质量: 446.16084965
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)OCC=C(C)C)C)CC(=O)N1CCC(C(=O)N)CC1
• Canonical SMILES: CC(=CCOc1cc2oc(=O)c(c(c2cc1Cl)C)CC(=O)N1CCC(CC1)C(=O)N)C
• InChI: InChI=1S/C23H27ClN2O5/c1-13(2)6-9-30-20-12-19-16(10-18(20)24)14(3)17(23(29)31-19)11-21(27)26-7-4-15(5-8-26)22(25)28/h6,10,12,15H,4-5,7-9,11H2,1-3H3,(H2,25,28)
• InChIKey: XESOOXGBLARXFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{6-chloro-4-methyl-7-[(3-methylbut-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetyl)piperidine-4-carboxamide
• IUPAC传统名: 1-(2-{6-chloro-4-methyl-7-[(3-methylbut-2-en-1-yl)oxy]-2-oxochromen-3-yl}acetyl)piperidine-4-carboxamide

登记号

• PubChem SID: 164272071
• PubChem CID: 16406604

理论计算性质

• Acid pKa: 14.704279
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3168283
• LogD (pH = 7.4): 2.3168287
• Log P: 2.3168287
• 摩尔折射率: 118.66 cm^3
• 极化性: 45.537086 Å^3
• 极化表面积: 98.93 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