1-(3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanoyl)piperidine-2-carboxylic acid

• ChemBase编号: 199632
• 分子式: C23H25NO6
• 平均质量: 411.4477
• 单一同位素质量: 411.16818753
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)N1C(C(=O)O)CCCC1
• Canonical SMILES: OC(=O)C1CCCCN1C(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C23H25NO6/c1-12-14(3)29-19-11-20-17(10-16(12)19)13(2)15(23(28)30-20)7-8-21(25)24-9-5-4-6-18(24)22(26)27/h10-11,18H,4-9H2,1-3H3,(H,26,27)
• InChIKey: KNLJETCZJCLZFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanoyl)piperidine-2-carboxylic acid
• IUPAC传统名: 1-(3-{2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanoyl)piperidine-2-carboxylic acid

登记号

• PubChem SID: 164255542
• PubChem CID: 3778523

理论计算性质

• Acid pKa: 3.4842405
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0931135
• LogD (pH = 7.4): -0.2800369
• Log P: 3.1000216
• 摩尔折射率: 109.6746 cm^3
• 极化性: 43.02697 Å^3
• 极化表面积: 97.05 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