2-(2-{2-[(3,4,7-trimethyl-2-oxo-2H-chromen-5-yl)oxy]propanamido}acetamido)acetic acid

• ChemBase编号: 199046
• 分子式: C19H22N2O7
• 平均质量: 390.38718
• 单一同位素质量: 390.14270105
• SMILES: c1(c2c(oc(=O)c1C)cc(cc2OC(C(=O)NCC(=O)NCC(=O)O)C)C)C
• Canonical SMILES: O=C(CNC(=O)C(Oc1cc(C)cc2c1c(C)c(c(=O)o2)C)C)NCC(=O)O
• InChI: InChI=1S/C19H22N2O7/c1-9-5-13(17-10(2)11(3)19(26)28-14(17)6-9)27-12(4)18(25)21-7-15(22)20-8-16(23)24/h5-6,12H,7-8H2,1-4H3,(H,20,22)(H,21,25)(H,23,24)
• InChIKey: INISDAFCPAHIRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{2-[(3,4,7-trimethyl-2-oxo-2H-chromen-5-yl)oxy]propanamido}acetamido)acetic acid
• IUPAC传统名: (2-{2-[(3,4,7-trimethyl-2-oxochromen-5-yl)oxy]propanamido}acetamido)acetic acid

登记号

• PubChem SID: 164254956
• PubChem CID: 3731857

理论计算性质

• Acid pKa: 3.4424064
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.3767341
• LogD (pH = 7.4): -2.7215714
• Log P: 0.67023593
• 摩尔折射率: 97.8776 cm^3
• 极化性: 37.78217 Å^3
• 极化表面积: 131.03 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