6-(3-{3-tert-butyl-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)hexanoic acid

• ChemBase编号: 207757
• 分子式: C26H33NO6
• 平均质量: 455.54332
• 单一同位素质量: 455.23078778
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NCCCCCC(=O)O)C)cc1c(c2C)occ1C(C)(C)C
• Canonical SMILES: O=C(NCCCCCC(=O)O)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C(C)(C)C
• InChI: InChI=1S/C26H33NO6/c1-15-17(10-11-21(28)27-12-8-6-7-9-22(29)30)25(31)33-24-16(2)23-19(13-18(15)24)20(14-32-23)26(3,4)5/h13-14H,6-12H2,1-5H3,(H,27,28)(H,29,30)
• InChIKey: RQYBKNJUPWBVOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-{3-tert-butyl-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)hexanoic acid
• IUPAC传统名: 6-(3-{3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamido)hexanoic acid

登记号

• PubChem SID: 164263667
• PubChem CID: 4441872

理论计算性质

• Acid pKa: 4.4718714
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.5086498
• LogD (pH = 7.4): 1.7427362
• Log P: 4.5743294
• 摩尔折射率: 125.0632 cm^3
• 极化性: 49.26528 Å^3
• 极化表面积: 105.84 Å^2
• 可自由旋转的化学键: 10
• 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