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

• ChemBase编号: 196583
• 分子式: C20H25NO6
• 平均质量: 375.4156
• 单一同位素质量: 375.16818753
• SMILES: c12c(c(cc(=O)o2)CC)ccc(c1C)OC(C(=O)NC(C(=O)O)CCC)C
• Canonical SMILES: CCCC(C(=O)O)NC(=O)C(Oc1ccc2c(c1C)oc(=O)cc2CC)C
• InChI: InChI=1S/C20H25NO6/c1-5-7-15(20(24)25)21-19(23)12(4)26-16-9-8-14-13(6-2)10-17(22)27-18(14)11(16)3/h8-10,12,15H,5-7H2,1-4H3,(H,21,23)(H,24,25)
• InChIKey: SVCBOTIKJUIHHB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164252493
• PubChem CID: 3787492

理论计算性质

• Acid pKa: 3.5413857
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4085394
• LogD (pH = 7.4): -0.0022161517
• Log P: 3.3603926
• 摩尔折射率: 98.9369 cm^3
• 极化性: 38.328598 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 8
• 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