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

• ChemBase编号: 198430
• 分子式: C20H19NO8
• 平均质量: 401.36676
• 单一同位素质量: 401.11106657
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N(CC(=O)O)CC(=O)O)C)cc1c(c2C)occ1C
• Canonical SMILES: O=C(N(CC(=O)O)CC(=O)O)Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C
• InChI: InChI=1S/C20H19NO8/c1-9-8-28-18-11(3)19-13(4-12(9)18)10(2)14(20(27)29-19)5-15(22)21(6-16(23)24)7-17(25)26/h4,8H,5-7H2,1-3H3,(H,23,24)(H,25,26)
• InChIKey: MCYARUAFRBPAGD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164254340
• PubChem CID: 1802352

理论计算性质

• Acid pKa: 2.9303918
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.0412924
• LogD (pH = 7.4): -5.4694867
• Log P: 1.3849739
• 摩尔折射率: 99.1624 cm^3
• 极化性: 38.84674 Å^3
• 极化表面积: 134.35 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