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

• ChemBase编号: 201430
• 分子式: C23H19NO6
• 平均质量: 405.40006
• 单一同位素质量: 405.12123733
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CC(=O)N[C@H](C(=O)O)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1)N[C@H](C(=O)O)C
• InChI: InChI=1S/C23H19NO6/c1-12-15-8-17-18(14-6-4-3-5-7-14)11-29-19(17)10-20(15)30-23(28)16(12)9-21(25)24-13(2)22(26)27/h3-8,10-11,13H,9H2,1-2H3,(H,24,25)(H,26,27)/t13-/m0/s1
• InChIKey: MSVIUWRTHWZQBR-ZDUSSCGKSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164257340
• PubChem CID: 6851203

理论计算性质

• Acid pKa: 3.321808
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.71032
• LogD (pH = 7.4): -0.5489287
• Log P: 2.8724613
• 摩尔折射率: 107.7288 cm^3
• 极化性: 43.788876 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