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

• ChemBase编号: 196087
• 分子式: C19H23NO6
• 平均质量: 361.38902
• 单一同位素质量: 361.15253746
• SMILES: c1(=O)c(c(c2c(o1)cc(OC(C(=O)NC(C(=O)O)CCC)C)cc2)C)C
• Canonical SMILES: CCCC(C(=O)O)NC(=O)C(Oc1ccc2c(c1)oc(=O)c(c2C)C)C
• InChI: InChI=1S/C19H23NO6/c1-5-6-15(18(22)23)20-17(21)12(4)25-13-7-8-14-10(2)11(3)19(24)26-16(14)9-13/h7-9,12,15H,5-6H2,1-4H3,(H,20,21)(H,22,23)
• InChIKey: VLNIJXQNIVYZFO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164251997
• PubChem CID: 3741082

理论计算性质

• Acid pKa: 3.4188097
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7283765
• LogD (pH = 7.4): -0.6001321
• Log P: 2.7979531
• 摩尔折射率: 93.6518 cm^3
• 极化性: 36.568687 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 7
• 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