2-{2-[3-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamido]acetamido}acetic acid

• ChemBase编号: 199467
• 分子式: C18H20N2O7
• 平均质量: 376.3606
• 单一同位素质量: 376.12705099
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CCC(=O)NCC(=O)NCC(=O)O
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C18H20N2O7/c1-10-12-4-3-11(26-2)7-14(12)27-18(25)13(10)5-6-15(21)19-8-16(22)20-9-17(23)24/h3-4,7H,5-6,8-9H2,1-2H3,(H,19,21)(H,20,22)(H,23,24)
• InChIKey: JIHIBVAPJJWRNT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164255377
• PubChem CID: 1803595

理论计算性质

• Acid pKa: 3.7071037
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.1129863
• LogD (pH = 7.4): -3.6236403
• Log P: -0.32103747
• 摩尔折射率: 93.1253 cm^3
• 极化性: 36.02885 Å^3
• 极化表面积: 131.03 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