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

• ChemBase编号: 195407
• 分子式: C18H20N2O7
• 平均质量: 376.3606
• 单一同位素质量: 376.12705099
• SMILES: c1(=O)c(c(c2c(o1)cc(OC(C(=O)NCC(=O)NCC(=O)O)C)cc2)C)C
• Canonical SMILES: O=C(NCC(=O)O)CNC(=O)C(Oc1ccc2c(c1)oc(=O)c(c2C)C)C
• InChI: InChI=1S/C18H20N2O7/c1-9-10(2)18(25)27-14-6-12(4-5-13(9)14)26-11(3)17(24)20-7-15(21)19-8-16(22)23/h4-6,11H,7-8H2,1-3H3,(H,19,21)(H,20,24)(H,22,23)
• InChIKey: UDGFVHSSANODGZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164251317
• PubChem CID: 3722781

理论计算性质

• Acid pKa: 3.4509258
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.8819861
• LogD (pH = 7.4): -3.232667
• Log P: 0.15681452
• 摩尔折射率: 92.8364 cm^3
• 极化性: 36.028187 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