3-{2-[3-(4-chlorophenyl)-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetamido}propanoic acid

• ChemBase编号: 204487
• 分子式: C24H20ClNO6
• 平均质量: 453.8717
• 单一同位素质量: 453.09791505
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCCC(=O)O)C)cc1c(c2C)occ1c1ccc(cc1)Cl
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1c1ccc(cc1)Cl)NCCC(=O)O
• InChI: InChI=1S/C24H20ClNO6/c1-12-16-9-18-19(14-3-5-15(25)6-4-14)11-31-22(18)13(2)23(16)32-24(30)17(12)10-20(27)26-8-7-21(28)29/h3-6,9,11H,7-8,10H2,1-2H3,(H,26,27)(H,28,29)
• InChIKey: FBIZAXMSCNNJLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[3-(4-chlorophenyl)-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetamido}propanoic acid
• IUPAC传统名: 3-{2-[3-(4-chlorophenyl)-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl]acetamido}propanoic acid

登记号

• PubChem SID: 164260397
• PubChem CID: 1768865

理论计算性质

• Acid pKa: 3.7284374
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8868427
• LogD (pH = 7.4): 0.3643834
• Log P: 3.658176
• 摩尔折射率: 117.7803 cm^3
• 极化性: 47.425476 Å^3
• 极化表面积: 105.84 Å^2
• 可自由旋转的化学键: 6
• 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