3-{2-[(4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}propanoic acid

• ChemBase编号: 195228
• 分子式: C17H19NO6
• 平均质量: 333.33586
• 单一同位素质量: 333.12123733
• SMILES: c12c(c(cc(=O)o1)CC)ccc(c2C)OCC(=O)NCCC(=O)O
• Canonical SMILES: Cc1c(OCC(=O)NCCC(=O)O)ccc2c1oc(=O)cc2CC
• InChI: InChI=1S/C17H19NO6/c1-3-11-8-16(22)24-17-10(2)13(5-4-12(11)17)23-9-14(19)18-7-6-15(20)21/h4-5,8H,3,6-7,9H2,1-2H3,(H,18,19)(H,20,21)
• InChIKey: SGVJJHYHGAIABX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}propanoic acid
• IUPAC传统名: 3-{2-[(4-ethyl-8-methyl-2-oxochromen-7-yl)oxy]acetamido}propanoic acid

登记号

• PubChem SID: 164251138
• PubChem CID: 1748536

理论计算性质

• Acid pKa: 3.6112154
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.39175192
• LogD (pH = 7.4): -1.8463072
• Log P: 1.4927858
• 摩尔折射率: 85.5235 cm^3
• 极化性: 32.83741 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