2-[2-(6,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]pentanoic acid

• ChemBase编号: 206811
• 分子式: C19H23NO7
• 平均质量: 377.38842
• 单一同位素质量: 377.14745208
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)OC)OC)C)CC(=O)NC(C(=O)O)CCC
• Canonical SMILES: CCCC(C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc(c(c2)OC)OC
• InChI: InChI=1S/C19H23NO7/c1-5-6-13(18(22)23)20-17(21)8-12-10(2)11-7-15(25-3)16(26-4)9-14(11)27-19(12)24/h7,9,13H,5-6,8H2,1-4H3,(H,20,21)(H,22,23)
• InChIKey: KLPWNZQAKJIFJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(6,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]pentanoic acid
• IUPAC传统名: 2-[2-(6,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetamido]pentanoic acid

登记号

• PubChem SID: 164262721
• PubChem CID: 3693218

理论计算性质

• Acid pKa: 3.3487377
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.41864946
• LogD (pH = 7.4): -1.6974518
• Log P: 1.7178612
• 摩尔折射率: 95.8029 cm^3
• 极化性: 37.287277 Å^3
• 极化表面积: 111.16 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