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

• ChemBase编号: 197478
• 分子式: C19H23NO6
• 平均质量: 361.38902
• 单一同位素质量: 361.15253746
• SMILES: c12c(c(cc(=O)o1)CC)ccc(c2C)OCC(=O)NC(C(=O)O)CCC
• Canonical SMILES: CCCC(C(=O)O)NC(=O)COc1ccc2c(c1C)oc(=O)cc2CC
• InChI: InChI=1S/C19H23NO6/c1-4-6-14(19(23)24)20-16(21)10-25-15-8-7-13-12(5-2)9-17(22)26-18(13)11(15)3/h7-9,14H,4-6,10H2,1-3H3,(H,20,21)(H,23,24)
• InChIKey: LGRLFDAKTSTCQD-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]acetamido}pentanoic acid
• IUPAC传统名: 2-{2-[(4-ethyl-8-methyl-2-oxochromen-7-yl)oxy]acetamido}pentanoic acid

登记号

• PubChem SID: 164253388
• PubChem CID: 3754783

理论计算性质

• Acid pKa: 3.4655268
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7668373
• LogD (pH = 7.4): -0.5937695
• Log P: 2.7916284
• 摩尔折射率: 94.443 cm^3
• 极化性: 36.496914 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