2-{2-[(4-butyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}hexanoic acid

• ChemBase编号: 200122
• 分子式: C23H31NO6
• 平均质量: 417.49534
• 单一同位素质量: 417.21513772
• SMILES: c12c(c(cc(=O)o2)CCCC)ccc(c1C)OC(C(=O)NC(C(=O)O)CCCC)C
• Canonical SMILES: CCCCC(C(=O)O)NC(=O)C(Oc1ccc2c(c1C)oc(=O)cc2CCCC)C
• InChI: InChI=1S/C23H31NO6/c1-5-7-9-16-13-20(25)30-21-14(3)19(12-11-17(16)21)29-15(4)22(26)24-18(23(27)28)10-8-6-2/h11-13,15,18H,5-10H2,1-4H3,(H,24,26)(H,27,28)
• InChIKey: QFGAYCFKFXEBLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(4-butyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}hexanoic acid
• IUPAC传统名: 2-{2-[(4-butyl-8-methyl-2-oxochromen-7-yl)oxy]propanamido}hexanoic acid

登记号

• PubChem SID: 164256032
• PubChem CID: 3782101

理论计算性质

• Acid pKa: 3.6115172
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8098524
• LogD (pH = 7.4): 1.3551123
• Log P: 4.6940985
• 摩尔折射率: 112.7399 cm^3
• 极化性: 43.830585 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Stereoisomers
• 分类: Derivatives & analogs of Natural Compounds