2-[N-(carboxymethyl)-3-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido]acetic acid

• ChemBase编号: 202217
• 分子式: C22H23NO8
• 平均质量: 429.41992
• 单一同位素质量: 429.1423667
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N(CC(=O)O)CC(=O)O)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: O=C(N(CC(=O)O)CC(=O)O)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C
• InChI: InChI=1S/C22H23NO8/c1-10-13(4)30-20-12(3)21-16(7-15(10)20)11(2)14(22(29)31-21)5-6-17(24)23(8-18(25)26)9-19(27)28/h7H,5-6,8-9H2,1-4H3,(H,25,26)(H,27,28)
• InChIKey: CQDLYGULMPDHJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[N-(carboxymethyl)-3-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido]acetic acid
• IUPAC传统名: [N-(carboxymethyl)-3-{2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamido]acetic acid

登记号

• PubChem SID: 164258127
• PubChem CID: 1763525

理论计算性质

• Acid pKa: 2.9531248
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.3514125
• LogD (pH = 7.4): -4.81461
• Log P: 2.029104
• 摩尔折射率: 108.9131 cm^3
• 极化性: 42.428295 Å^3
• 极化表面积: 134.35 Å^2
• 可自由旋转的化学键: 7
• 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