(2S,3R)-2-(3-{2,5-dimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}propanamido)-3-methylpentanoic acid

• ChemBase编号: 207259
• 分子式: C28H29NO6
• 平均质量: 475.53296
• 单一同位素质量: 475.19948765
• SMILES: c12c(c(oc1cc1c(c(c(c(=O)o1)CCC(=O)N[C@H](C(=O)O)[C@@H](CC)C)C)c2)C)c1ccccc1
• Canonical SMILES: CC[C@H]([C@@H](C(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1c1ccccc1)C)C
• InChI: InChI=1S/C28H29NO6/c1-5-15(2)26(27(31)32)29-24(30)12-11-19-16(3)20-13-21-23(14-22(20)35-28(19)33)34-17(4)25(21)18-9-7-6-8-10-18/h6-10,13-15,26H,5,11-12H2,1-4H3,(H,29,30)(H,31,32)/t15-,26+/m1/s1
• InChIKey: YVIZJMFPEQMUCW-WZQKQDCOSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R)-2-(3-{2,5-dimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}propanamido)-3-methylpentanoic acid
• IUPAC传统名: (2S,3R)-2-(3-{2,5-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}propanamido)-3-methylpentanoic acid

登记号

• PubChem SID: 164263169
• PubChem CID: 1778530

理论计算性质

• Acid pKa: 3.583315
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9371448
• LogD (pH = 7.4): 1.4998447
• Log P: 4.848655
• 摩尔折射率: 131.0761 cm^3
• 极化性: 52.9213 Å^3
• 极化表面积: 105.84 Å^2
• 可自由旋转的化学键: 8
• 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