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

• ChemBase编号: 204504
• 分子式: C29H22FNO6
• 平均质量: 499.4864832
• 单一同位素质量: 499.14311565
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccc(cc1)F)c2)C)CC(=O)N[C@H](C(=O)O)Cc1ccccc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccc(cc1)F)N[C@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C29H22FNO6/c1-16-20-12-22-23(18-7-9-19(30)10-8-18)15-36-25(22)14-26(20)37-29(35)21(16)13-27(32)31-24(28(33)34)11-17-5-3-2-4-6-17/h2-10,12,14-15,24H,11,13H2,1H3,(H,31,32)(H,33,34)/t24-/m0/s1
• InChIKey: LFJOSAXHSDEHDF-DEOSSOPVSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260414
• PubChem CID: 1768905

理论计算性质

• Acid pKa: 3.5229464
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7018852
• LogD (pH = 7.4): 1.3030845
• Log P: 4.6714897
• 摩尔折射率: 132.5642 cm^3
• 极化性: 53.034164 Å^3
• 极化表面积: 105.84 Å^2
• 可自由旋转的化学键: 7
• 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