2-[3-(4-chlorophenyl)-5-methyl-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetic acid

• ChemBase编号: 122098
• 分子式: C20H13ClO5
• 平均质量: 368.76722
• 单一同位素质量: 368.0451512
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccc(cc1)Cl)c2)C)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccc(cc1)Cl
• InChI: InChI=1S/C20H13ClO5/c1-10-13-6-15-16(11-2-4-12(21)5-3-11)9-25-17(15)8-18(13)26-20(24)14(10)7-19(22)23/h2-6,8-9H,7H2,1H3,(H,22,23)
• InChIKey: INLNWRRUOASIJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(4-chlorophenyl)-5-methyl-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetic acid
• IUPAC传统名: [3-(4-chlorophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]acetic acid
• 别名: 2-(3-(4-chlorophenyl)-5-methyl-7-oxo-7H-furo[3,2-g]chromen-6-yl)acetic acid

登记号

• PubChem SID: 162216451
• PubChem CID: 5161767

理论计算性质

• Acid pKa: 4.3971963
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8788543
• LogD (pH = 7.4): 1.1228627
• Log P: 4.0130253
• 摩尔折射率: 95.2362 cm^3
• 极化性: 38.917976 Å^3
• 极化表面积: 76.74 Å^2
• 可自由旋转的化学键: 3
• 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