2-(2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)-4-(ethylsulfanyl)butanoic acid

• ChemBase编号: 206713
• 分子式: C21H23NO6S
• 平均质量: 417.47542
• 单一同位素质量: 417.12460846
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)N[C@H](C(=O)O)CCSCC
• Canonical SMILES: CCSCC[C@@H](C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C21H23NO6S/c1-4-29-6-5-16(20(24)25)22-19(23)8-15-12(3)14-7-13-11(2)10-27-17(13)9-18(14)28-21(15)26/h7,9-10,16H,4-6,8H2,1-3H3,(H,22,23)(H,24,25)
• InChIKey: VHATXJKTYVRTBY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262623
• PubChem CID: 3721770

理论计算性质

• Acid pKa: 3.5344362
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6845693
• LogD (pH = 7.4): -0.72169733
• Log P: 2.6431158
• 摩尔折射率: 109.5203 cm^3
• 极化性: 43.21738 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