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

• ChemBase编号: 199090
• 分子式: C26H29NO6
• 平均质量: 451.51156
• 单一同位素质量: 451.19948765
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(C(=O)NC(C(=O)O)CCC)C)C)Cc1ccccc1
• Canonical SMILES: CCCC(C(=O)O)NC(=O)C(Oc1ccc2c(c1C)oc(=O)c(c2C)Cc1ccccc1)C
• InChI: InChI=1S/C26H29NO6/c1-5-9-21(25(29)30)27-24(28)17(4)32-22-13-12-19-15(2)20(14-18-10-7-6-8-11-18)26(31)33-23(19)16(22)3/h6-8,10-13,17,21H,5,9,14H2,1-4H3,(H,27,28)(H,29,30)
• InChIKey: RWTNURFEKJPARC-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]propanamido}pentanoic acid
• IUPAC传统名: 2-{2-[(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxy]propanamido}pentanoic acid

登记号

• PubChem SID: 164255000
• PubChem CID: 3763113

理论计算性质

• Acid pKa: 3.539491
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.9360695
• LogD (pH = 7.4): 1.5265348
• Log P: 4.889747
• 摩尔折射率: 123.389 cm^3
• 极化性: 47.88094 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