1-{2-[5-methyl-3-(4-methylphenyl)-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetyl}piperidine-4-carboxylic acid

• ChemBase编号: 208901
• 分子式: C27H25NO6
• 平均质量: 459.4905
• 单一同位素质量: 459.16818753
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccc(cc1)C)c2)C)CC(=O)N1CCC(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CCN(CC1)C(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccc(cc1)C
• InChI: InChI=1S/C27H25NO6/c1-15-3-5-17(6-4-15)22-14-33-23-13-24-19(11-21(22)23)16(2)20(27(32)34-24)12-25(29)28-9-7-18(8-10-28)26(30)31/h3-6,11,13-14,18H,7-10,12H2,1-2H3,(H,30,31)
• InChIKey: XEXUPWPOONAPFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[5-methyl-3-(4-methylphenyl)-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetyl}piperidine-4-carboxylic acid
• IUPAC传统名: 1-{2-[5-methyl-3-(4-methylphenyl)-7-oxofuro[3,2-g]chromen-6-yl]acetyl}piperidine-4-carboxylic acid

登记号

• PubChem SID: 164264811
• PubChem CID: 1807820

理论计算性质

• Acid pKa: 3.8304594
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9631349
• LogD (pH = 7.4): 0.38779062
• Log P: 3.635922
• 摩尔折射率: 125.4701 cm^3
• 极化性: 50.34887 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