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

• ChemBase编号: 195085
• 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)CCC)ccc(c2C)OCC(=O)NCC(=O)O
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2C)OCC(=O)NCC(=O)O
• InChI: InChI=1S/C17H19NO6/c1-3-4-11-7-16(22)24-17-10(2)13(6-5-12(11)17)23-9-14(19)18-8-15(20)21/h5-7H,3-4,8-9H2,1-2H3,(H,18,19)(H,20,21)
• InChIKey: AOZXMYLQUITLQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(8-methyl-2-oxo-4-propyl-2H-chromen-7-yl)oxy]acetamido}acetic acid
• IUPAC传统名: {2-[(8-methyl-2-oxo-4-propylchromen-7-yl)oxy]acetamido}acetic acid

登记号

• PubChem SID: 164250995
• PubChem CID: 907069

理论计算性质

• Acid pKa: 3.2297556
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5489533
• LogD (pH = 7.4): -1.7397175
• Log P: 1.7003417
• 摩尔折射率: 85.4251 cm^3
• 极化性: 32.8374 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