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

• ChemBase编号: 210604
• 分子式: C30H25NO6
• 平均质量: 495.5226
• 单一同位素质量: 495.16818753
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccc(cc1)C)c2)C)CC(=O)N[C@H](C(=O)O)Cc1ccccc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccc(cc1)C)N[C@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C30H25NO6/c1-17-8-10-20(11-9-17)24-16-36-26-15-27-21(13-23(24)26)18(2)22(30(35)37-27)14-28(32)31-25(29(33)34)12-19-6-4-3-5-7-19/h3-11,13,15-16,25H,12,14H2,1-2H3,(H,31,32)(H,33,34)/t25-/m0/s1
• InChIKey: KRICIHIHWBROPF-VWLOTQADSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164266514
• PubChem CID: 1793532

理论计算性质

• Acid pKa: 3.5229468
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0726051
• LogD (pH = 7.4): 1.673804
• Log P: 5.042209
• 摩尔折射率: 137.389 cm^3
• 极化性: 55.15569 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: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds