2-{2-[(3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}pentanoic acid

• ChemBase编号: 202150
• 分子式: C25H27NO6
• 平均质量: 437.48498
• 单一同位素质量: 437.18383759
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)NC(C(=O)O)CCC)C)Cc1ccccc1
• Canonical SMILES: CCCC(C(=O)O)NC(=O)COc1ccc2c(c1C)oc(=O)c(c2C)Cc1ccccc1
• InChI: InChI=1S/C25H27NO6/c1-4-8-20(24(28)29)26-22(27)14-31-21-12-11-18-15(2)19(13-17-9-6-5-7-10-17)25(30)32-23(18)16(21)3/h5-7,9-12,20H,4,8,13-14H2,1-3H3,(H,26,27)(H,28,29)
• InChIKey: OFKJONSDTLMQJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}pentanoic acid
• IUPAC传统名: 2-{2-[(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxy]acetamido}pentanoic acid

登记号

• PubChem SID: 164258060
• PubChem CID: 4355254

理论计算性质

• Acid pKa: 3.4635465
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.294291
• LogD (pH = 7.4): 0.9350269
• Log P: 4.320983
• 摩尔折射率: 118.8951 cm^3
• 极化性: 46.04352 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