2-[N-(carboxymethyl)-2-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]acetic acid

• ChemBase编号: 199293
• 分子式: C18H19NO8
• 平均质量: 377.34536
• 单一同位素质量: 377.11106657
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2C)OC)CC(=O)N(CC(=O)O)CC(=O)O
• Canonical SMILES: COc1ccc2c(c1C)oc(=O)c(c2C)CC(=O)N(CC(=O)O)CC(=O)O
• InChI: InChI=1S/C18H19NO8/c1-9-11-4-5-13(26-3)10(2)17(11)27-18(25)12(9)6-14(20)19(7-15(21)22)8-16(23)24/h4-5H,6-8H2,1-3H3,(H,21,22)(H,23,24)
• InChIKey: SRJGBCFAUYXUDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[N-(carboxymethyl)-2-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]acetic acid
• IUPAC传统名: [N-(carboxymethyl)-2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetamido]acetic acid

登记号

• PubChem SID: 164255203
• PubChem CID: 1754881

理论计算性质

• Acid pKa: 2.9084332
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.9131021
• LogD (pH = 7.4): -6.308719
• Log P: 0.5547579
• 摩尔折射率: 91.7433 cm^3
• 极化性: 35.30673 Å^3
• 极化表面积: 130.44 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