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

• ChemBase编号: 204227
• 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(co1)C(C)(C)C)c2)C)CC(=O)NCCC(=O)O
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C(C)(C)C)NCCC(=O)O
• InChI: InChI=1S/C21H23NO6/c1-11-12-7-14-15(21(2,3)4)10-27-16(14)9-17(12)28-20(26)13(11)8-18(23)22-6-5-19(24)25/h7,9-10H,5-6,8H2,1-4H3,(H,22,23)(H,24,25)
• InChIKey: FTJWYLUOJYQSAK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260137
• PubChem CID: 1768172

理论计算性质

• Acid pKa: 3.7126088
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6519142
• LogD (pH = 7.4): -0.86180943
• Log P: 2.4385407
• 摩尔折射率: 101.464 cm^3
• 极化性: 40.15033 Å^3
• 极化表面积: 105.84 Å^2
• 可自由旋转的化学键: 6
• 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