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

• ChemBase编号: 204103
• 分子式: C21H21N3O8
• 平均质量: 443.40674
• 单一同位素质量: 443.13286465
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)NCC(=O)NCC(=O)NCC(=O)O
• Canonical SMILES: Cc1c(CC(=O)NCC(=O)NCC(=O)NCC(=O)O)c(=O)oc2c1cc1c(C)coc1c2
• InChI: InChI=1S/C21H21N3O8/c1-10-9-31-15-5-16-13(3-12(10)15)11(2)14(21(30)32-16)4-17(25)22-6-18(26)23-7-19(27)24-8-20(28)29/h3,5,9H,4,6-8H2,1-2H3,(H,22,25)(H,23,26)(H,24,27)(H,28,29)
• InChIKey: CITYLSVVRUKHTR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260013
• PubChem CID: 1767782

理论计算性质

• Acid pKa: 3.637332
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -2.9000056
• LogD (pH = 7.4): -4.370329
• Log P: -1.0406734
• 摩尔折射率: 108.7469 cm^3
• 极化性: 42.697453 Å^3
• 极化表面积: 164.04 Å^2
• 可自由旋转的化学键: 8
• 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