2-[3-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamido]acetic acid

• ChemBase编号: 201000
• 分子式: C17H19NO6
• 平均质量: 333.33586
• 单一同位素质量: 333.12123733
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CCC(=O)NCC(=O)O
• Canonical SMILES: Cc1c(CCC(=O)NCC(=O)O)c(=O)oc2c1ccc(c2C)OC
• InChI: InChI=1S/C17H19NO6/c1-9-11-4-6-13(23-3)10(2)16(11)24-17(22)12(9)5-7-14(19)18-8-15(20)21/h4,6H,5,7-8H2,1-3H3,(H,18,19)(H,20,21)
• InChIKey: FQQXJNIDXIUUQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamido]acetic acid
• IUPAC传统名: [3-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)propanamido]acetic acid

登记号

• PubChem SID: 164256910
• PubChem CID: 908689

理论计算性质

• Acid pKa: 3.4104433
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7799318
• LogD (pH = 7.4): -2.102589
• Log P: 1.2976671
• 摩尔折射率: 85.363 cm^3
• 极化性: 32.837795 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