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

• ChemBase编号: 199423
• 分子式: C21H22N2O7
• 平均质量: 414.40858
• 单一同位素质量: 414.14270105
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)NCC(=O)NCC(=O)O
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C21H22N2O7/c1-10-12(3)29-16-7-17-15(6-14(10)16)11(2)13(21(28)30-17)4-5-18(24)22-8-19(25)23-9-20(26)27/h6-7H,4-5,8-9H2,1-3H3,(H,22,24)(H,23,25)(H,26,27)
• InChIKey: AORYSVFANIJJKS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164255333
• PubChem CID: 1755367

理论计算性质

• Acid pKa: 3.7071044
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.083209
• LogD (pH = 7.4): -2.5938632
• Log P: 0.70873994
• 摩尔折射率: 105.6941 cm^3
• 极化性: 41.337902 Å^3
• 极化表面积: 134.94 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