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

• ChemBase编号: 200385
• 分子式: C26H23NO6
• 平均质量: 445.46392
• 单一同位素质量: 445.15253746
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CC(=O)N1CCC(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CCN(CC1)C(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1
• InChI: InChI=1S/C26H23NO6/c1-15-18-11-20-21(16-5-3-2-4-6-16)14-32-22(20)13-23(18)33-26(31)19(15)12-24(28)27-9-7-17(8-10-27)25(29)30/h2-6,11,13-14,17H,7-10,12H2,1H3,(H,29,30)
• InChIKey: TZPVCMQRWBBKPH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164256295
• PubChem CID: 1757741

理论计算性质

• Acid pKa: 3.8304594
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4497133
• LogD (pH = 7.4): -0.1256308
• Log P: 3.1225004
• 摩尔折射率: 120.4289 cm^3
• 极化性: 48.585533 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