(2R)-3-(benzylsulfanyl)-2-(2-{2,5,9-trimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetamido)propanoic acid

• ChemBase编号: 204781
• 分子式: C32H29NO6S
• 平均质量: 555.64076
• 单一同位素质量: 555.17155865
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N[C@H](C(=O)O)CSCc1ccccc1)C)cc1c(oc(c1c1ccccc1)C)c2C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1c1ccccc1)C)N[C@H](C(=O)O)CSCc1ccccc1
• InChI: InChI=1S/C32H29NO6S/c1-18-23-14-25-28(22-12-8-5-9-13-22)20(3)38-30(25)19(2)29(23)39-32(37)24(18)15-27(34)33-26(31(35)36)17-40-16-21-10-6-4-7-11-21/h4-14,26H,15-17H2,1-3H3,(H,33,34)(H,35,36)/t26-/m0/s1
• InChIKey: LHHLPIFQBSOIPK-SANMLTNESA-N

名称和登记号

名称

• IUPAC标准名: (2R)-3-(benzylsulfanyl)-2-(2-{2,5,9-trimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetamido)propanoic acid
• IUPAC传统名: (2R)-3-(benzylsulfanyl)-2-(2-{2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}acetamido)propanoic acid

登记号

• PubChem SID: 164260691
• PubChem CID: 1770340

理论计算性质

• Acid pKa: 3.5551136
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.7030687
• LogD (pH = 7.4): 2.283518
• Log P: 5.6417003
• 摩尔折射率: 154.9588 cm^3
• 极化性: 61.82372 Å^3
• 极化表面积: 105.84 Å^2
• 可自由旋转的化学键: 9
• 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