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

• ChemBase编号: 200211
• 分子式: C19H21NO8
• 平均质量: 391.37194
• 单一同位素质量: 391.12671664
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CCC(=O)N(CC(=O)O)CC(=O)O
• Canonical SMILES: COc1ccc2c(c1C)oc(=O)c(c2C)CCC(=O)N(CC(=O)O)CC(=O)O
• InChI: InChI=1S/C19H21NO8/c1-10-12-4-6-14(27-3)11(2)18(12)28-19(26)13(10)5-7-15(21)20(8-16(22)23)9-17(24)25/h4,6H,5,7-9H2,1-3H3,(H,22,23)(H,24,25)
• InChIKey: GFVVQXMXSKBQIM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164256121
• PubChem CID: 3824351

理论计算性质

• Acid pKa: 3.0199428
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.2537677
• LogD (pH = 7.4): -5.8133473
• Log P: 0.9993265
• 摩尔折射率: 96.3443 cm^3
• 极化性: 37.127796 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