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

• ChemBase编号: 209033
• 分子式: C23H18BrNO6
• 平均质量: 484.29612
• 单一同位素质量: 483.0317493
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccc(cc1)Br)c2)C)CC(=O)NCCC(=O)O
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccc(cc1)Br)NCCC(=O)O
• InChI: InChI=1S/C23H18BrNO6/c1-12-15-8-17-18(13-2-4-14(24)5-3-13)11-30-19(17)10-20(15)31-23(29)16(12)9-21(26)25-7-6-22(27)28/h2-5,8,10-11H,6-7,9H2,1H3,(H,25,26)(H,27,28)
• InChIKey: RYNKFJLWDAWYJF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164264943
• PubChem CID: 1808235

理论计算性质

• Acid pKa: 3.7090342
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5193825
• LogD (pH = 7.4): 0.0076508024
• Log P: 3.3094625
• 摩尔折射率: 115.5571 cm^3
• 极化性: 46.529724 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