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

• ChemBase编号: 201268
• 分子式: C19H18N2O7
• 平均质量: 386.35542
• 单一同位素质量: 386.11140093
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)NCC(=O)NCC(=O)O
• Canonical SMILES: Cc1c(CC(=O)NCC(=O)NCC(=O)O)c(=O)oc2c1cc1c(C)coc1c2
• InChI: InChI=1S/C19H18N2O7/c1-9-8-27-14-5-15-12(3-11(9)14)10(2)13(19(26)28-15)4-16(22)20-6-17(23)21-7-18(24)25/h3,5,8H,4,6-7H2,1-2H3,(H,20,22)(H,21,23)(H,24,25)
• InChIKey: ULAGODQDWAPGDT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164257178
• PubChem CID: 1759474

理论计算性质

• Acid pKa: 3.594934
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.8356351
• LogD (pH = 7.4): -3.2801945
• Log P: 0.06460992
• 摩尔折射率: 95.9434 cm^3
• 极化性: 37.753304 Å^3
• 极化表面积: 134.94 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