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

• ChemBase编号: 201811
• 分子式: C30H25NO6S
• 平均质量: 527.5876
• 单一同位素质量: 527.14025853
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CC(=O)N[C@H](C(=O)O)CSCc1ccccc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1)N[C@H](C(=O)O)CSCc1ccccc1
• InChI: InChI=1S/C30H25NO6S/c1-18-21-12-23-24(20-10-6-3-7-11-20)15-36-26(23)14-27(21)37-30(35)22(18)13-28(32)31-25(29(33)34)17-38-16-19-8-4-2-5-9-19/h2-12,14-15,25H,13,16-17H2,1H3,(H,31,32)(H,33,34)/t25-/m0/s1
• InChIKey: CIEQEAWVVXCIFB-VWLOTQADSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164257721
• PubChem CID: 1762233

理论计算性质

• 可自由旋转的化学键: 9
• 里宾斯基五规则: false
• Acid pKa: 3.5417628
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9772267
• LogD (pH = 7.4): 1.5662297
• Log P: 4.9287176
• 摩尔折射率: 144.7679 cm^3
• 极化性: 58.29451 Å^3
• 极化表面积: 105.84 Å^2

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds