(2R)-3-(benzylsulfanyl)-2-{2-[3-(4-fluorophenyl)-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetamido}propanoic acid

• ChemBase编号: 205800
• 分子式: C31H26FNO6S
• 平均质量: 559.6046432
• 单一同位素质量: 559.14648678
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N[C@H](C(=O)O)CSCc1ccccc1)C)cc1c(c2C)occ1c1ccc(cc1)F
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1c1ccc(cc1)F)N[C@H](C(=O)O)CSCc1ccccc1
• InChI: InChI=1S/C31H26FNO6S/c1-17-22-12-24-25(20-8-10-21(32)11-9-20)14-38-28(24)18(2)29(22)39-31(37)23(17)13-27(34)33-26(30(35)36)16-40-15-19-6-4-3-5-7-19/h3-12,14,26H,13,15-16H2,1-2H3,(H,33,34)(H,35,36)/t26-/m0/s1
• InChIKey: XVCCCGLFCYIGHL-SANMLTNESA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261710
• PubChem CID: 1774941

理论计算性质

• Acid pKa: 3.5525472
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.643737
• LogD (pH = 7.4): 2.225824
• Log P: 5.5848413
• 摩尔折射率: 150.0255 cm^3
• 极化性: 59.70276 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