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

• ChemBase编号: 195324
• 分子式: C21H23NO6
• 平均质量: 385.41042
• 单一同位素质量: 385.15253746
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CC(=O)N[C@@H](C(=O)O)C(C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C)N[C@@H](C(=O)O)C(C)C
• InChI: InChI=1S/C21H23NO6/c1-9(2)19(20(24)25)22-18(23)7-15-11(4)14-6-13-10(3)12(5)27-16(13)8-17(14)28-21(15)26/h6,8-9,19H,7H2,1-5H3,(H,22,23)(H,24,25)/t19-/m1/s1
• InChIKey: LKLYOPXZOOVPBE-LJQANCHMSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164251234
• PubChem CID: 1748719

理论计算性质

• Acid pKa: 3.4834063
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.81808686
• LogD (pH = 7.4): -0.5545624
• Log P: 2.8257139
• 摩尔折射率: 101.7791 cm^3
• 极化性: 40.0753 Å^3
• 极化表面积: 105.84 Å^2
• 可自由旋转的化学键: 5
• 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