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

• ChemBase编号: 207576
• 分子式: C27H26ClNO6
• 平均质量: 495.95144
• 单一同位素质量: 495.14486524
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCCCCCC(=O)O)C)cc1c(c2C)occ1c1ccc(cc1)Cl
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1c1ccc(cc1)Cl)NCCCCCC(=O)O
• InChI: InChI=1S/C27H26ClNO6/c1-15-19-12-21-22(17-7-9-18(28)10-8-17)14-34-25(21)16(2)26(19)35-27(33)20(15)13-23(30)29-11-5-3-4-6-24(31)32/h7-10,12,14H,3-6,11,13H2,1-2H3,(H,29,30)(H,31,32)
• InChIKey: LKNVYLSSXUYCFK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164263486
• PubChem CID: 1780143

理论计算性质

• Acid pKa: 4.5326753
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.8253713
• LogD (pH = 7.4): 2.0536005
• Log P: 4.8359747
• 摩尔折射率: 131.7373 cm^3
• 极化性: 52.94399 Å^3
• 极化表面积: 105.84 Å^2
• 可自由旋转的化学键: 9
• 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