2-[2-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]butanoic acid

• ChemBase编号: 202181
• 分子式: C17H19NO6
• 平均质量: 333.33586
• 单一同位素质量: 333.12123733
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CC(=O)NC(C(=O)O)CC
• Canonical SMILES: CCC(C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)OC
• InChI: InChI=1S/C17H19NO6/c1-4-13(16(20)21)18-15(19)8-12-9(2)11-6-5-10(23-3)7-14(11)24-17(12)22/h5-7,13H,4,8H2,1-3H3,(H,18,19)(H,20,21)
• InChIKey: WDOUZMRSHAVKKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]butanoic acid
• IUPAC传统名: 2-[2-(7-methoxy-4-methyl-2-oxochromen-3-yl)acetamido]butanoic acid

登记号

• PubChem SID: 164258091
• PubChem CID: 4402201

理论计算性质

• Acid pKa: 3.3665295
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.68858314
• LogD (pH = 7.4): -1.9801718
• Log P: 1.4309638
• 摩尔折射率: 84.7387 cm^3
• 极化性: 32.9091 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 6
• 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