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

• ChemBase编号: 199790
• 分子式: C16H17NO6
• 平均质量: 319.30928
• 单一同位素质量: 319.10558727
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CCC(=O)NCC(=O)O
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)NCC(=O)O
• InChI: InChI=1S/C16H17NO6/c1-9-11-4-3-10(22-2)7-13(11)23-16(21)12(9)5-6-14(18)17-8-15(19)20/h3-4,7H,5-6,8H2,1-2H3,(H,17,18)(H,19,20)
• InChIKey: ATYWXVKQKJYVRY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164255700
• PubChem CID: 908266

理论计算性质

• Acid pKa: 3.377427
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3249134
• LogD (pH = 7.4): -2.6242692
• Log P: 0.7842458
• 摩尔折射率: 80.3218 cm^3
• 极化性: 31.081528 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 6
• 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