1-(3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}propanoyl)piperidine-4-carboxylic acid

• ChemBase编号: 216661
• 分子式: C23H27NO6
• 平均质量: 413.46358
• 单一同位素质量: 413.18383759
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CCC(=O)N1CCC(C(=O)O)CC1
• Canonical SMILES: CC(=C)COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)N1CCC(CC1)C(=O)O
• InChI: InChI=1S/C23H27NO6/c1-14(2)13-29-17-4-5-18-15(3)19(23(28)30-20(18)12-17)6-7-21(25)24-10-8-16(9-11-24)22(26)27/h4-5,12,16H,1,6-11,13H2,2-3H3,(H,26,27)
• InChIKey: IMDKFLADHPMVRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}propanoyl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}propanoyl)piperidine-4-carboxylic acid

登记号

• PubChem SID: 164272571
• PubChem CID: 8016249

理论计算性质

• Acid pKa: 4.338104
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3886665
• LogD (pH = 7.4): -0.3572865
• Log P: 2.5776603
• 摩尔折射率: 110.9605 cm^3
• 极化性: 42.938442 Å^3
• 极化表面积: 93.14 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