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

• ChemBase编号: 182428
• 分子式: C17H19NO6
• 平均质量: 333.33586
• 单一同位素质量: 333.12123733
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(C(=O)NCC(=O)OCC)C)C
• Canonical SMILES: CCOC(=O)CNC(=O)C(Oc1ccc2c(c1)oc(=O)cc2C)C
• InChI: InChI=1S/C17H19NO6/c1-4-22-16(20)9-18-17(21)11(3)23-12-5-6-13-10(2)7-15(19)24-14(13)8-12/h5-8,11H,4,9H2,1-3H3,(H,18,21)
• InChIKey: HBWJYJUHNFOQKH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164238338
• PubChem CID: 3777385

理论计算性质

• Acid pKa: 11.788861
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3692491
• LogD (pH = 7.4): 1.3692336
• Log P: 1.3692492
• 摩尔折射率: 85.1935 cm^3
• 极化性: 33.151375 Å^3
• 极化表面积: 90.93 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