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

• ChemBase编号: 205574
• 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)NC(C(=O)O)CCCC)C)cc1c(c2C)occ1c1ccc(cc1)Cl
• Canonical SMILES: CCCCC(C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1c1ccc(cc1)Cl
• InChI: InChI=1S/C27H26ClNO6/c1-4-5-6-22(26(31)32)29-23(30)12-19-14(2)18-11-20-21(16-7-9-17(28)10-8-16)13-34-24(20)15(3)25(18)35-27(19)33/h7-11,13,22H,4-6,12H2,1-3H3,(H,29,30)(H,31,32)
• InChIKey: UWYYTTYOXNVVGS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261484
• PubChem CID: 3311100

理论计算性质

• Acid pKa: 3.562791
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4703524
• LogD (pH = 7.4): 2.0459216
• Log P: 5.401587
• 摩尔折射率: 131.3008 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: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds