2-[N-(carboxymethyl)-3-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamido]acetic acid

• ChemBase编号: 201356
• 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(c2)OC)CCC(=O)N(CC(=O)O)CC(=O)O
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)N(CC(=O)O)CC(=O)O
• InChI: InChI=1S/C18H19NO8/c1-10-12-4-3-11(26-2)7-14(12)27-18(25)13(10)5-6-15(20)19(8-16(21)22)9-17(23)24/h3-4,7H,5-6,8-9H2,1-2H3,(H,21,22)(H,23,24)
• InChIKey: RMQTZPUNTDZXLX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164257266
• PubChem CID: 1759677

理论计算性质

• Acid pKa: 2.99361
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.8174903
• LogD (pH = 7.4): -6.339432
• Log P: 0.48590514
• 摩尔折射率: 91.3031 cm^3
• 极化性: 35.376614 Å^3
• 极化表面积: 130.44 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