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

• ChemBase编号: 206142
• 分子式: C30H24ClNO6
• 平均质量: 529.96766
• 单一同位素质量: 529.12921517
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N[C@H](C(=O)O)Cc1ccccc1)C)cc1c(c2C)occ1c1ccc(cc1)Cl
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1c1ccc(cc1)Cl)N[C@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C30H24ClNO6/c1-16-21-13-23-24(19-8-10-20(31)11-9-19)15-37-27(23)17(2)28(21)38-30(36)22(16)14-26(33)32-25(29(34)35)12-18-6-4-3-5-7-18/h3-11,13,15,25H,12,14H2,1-2H3,(H,32,33)(H,34,35)/t25-/m0/s1
• InChIKey: NRBQYDIPDIGVRZ-VWLOTQADSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262052
• PubChem CID: 1806926

理论计算性质

• Acid pKa: 3.5348551
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.6881118
• LogD (pH = 7.4): 2.2815733
• Log P: 5.6462536
• 摩尔折射率: 142.1938 cm^3
• 极化性: 57.01053 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