2-[2-({4-methyl-6-oxo-6H-benzo[c]chromen-3-yl}oxy)acetamido]butanoic acid

• ChemBase编号: 207511
• 分子式: C20H19NO6
• 平均质量: 369.36796
• 单一同位素质量: 369.12123733
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCC(=O)NC(C(=O)O)CC)cccc3
• Canonical SMILES: CCC(C(=O)O)NC(=O)COc1ccc2c(c1C)oc(=O)c1c2cccc1
• InChI: InChI=1S/C20H19NO6/c1-3-15(19(23)24)21-17(22)10-26-16-9-8-13-12-6-4-5-7-14(12)20(25)27-18(13)11(16)2/h4-9,15H,3,10H2,1-2H3,(H,21,22)(H,23,24)
• InChIKey: SPNQXKGDFFHMEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({4-methyl-6-oxo-6H-benzo[c]chromen-3-yl}oxy)acetamido]butanoic acid
• IUPAC传统名: 2-[2-({4-methyl-6-oxobenzo[c]chromen-3-yl}oxy)acetamido]butanoic acid

登记号

• PubChem SID: 164263421
• PubChem CID: 3742451

理论计算性质

• Acid pKa: 3.5289085
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7811989
• LogD (pH = 7.4): -0.6214855
• Log P: 2.7450643
• 摩尔折射率: 96.3495 cm^3
• 极化性: 38.33297 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