2-{2-[(3-benzyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}pentanoic acid

• ChemBase编号: 197497
• 分子式: C24H25NO6
• 平均质量: 423.4584
• 单一同位素质量: 423.16818753
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=O)NC(C(=O)O)CCC)Cc1ccccc1
• Canonical SMILES: CCCC(C(=O)O)NC(=O)COc1ccc2c(c1)oc(=O)c(c2C)Cc1ccccc1
• InChI: InChI=1S/C24H25NO6/c1-3-7-20(23(27)28)25-22(26)14-30-17-10-11-18-15(2)19(24(29)31-21(18)13-17)12-16-8-5-4-6-9-16/h4-6,8-11,13,20H,3,7,12,14H2,1-2H3,(H,25,26)(H,27,28)
• InChIKey: UEOYYHPYQFKHHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(3-benzyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}pentanoic acid
• IUPAC传统名: 2-{2-[(3-benzyl-4-methyl-2-oxochromen-7-yl)oxy]acetamido}pentanoic acid

登记号

• PubChem SID: 164253407
• PubChem CID: 3337118

理论计算性质

• Acid pKa: 3.3319736
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6550908
• LogD (pH = 7.4): 0.3884304
• Log P: 3.8075614
• 摩尔折射率: 113.8539 cm^3
• 极化性: 44.280033 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 9
• 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