2-(3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}propanamido)acetic acid

• ChemBase编号: 216418
• 分子式: C19H21NO6
• 平均质量: 359.37314
• 单一同位素质量: 359.1368874
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CCC(=O)NCC(=O)O
• Canonical SMILES: CC(=C)COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)NCC(=O)O
• InChI: InChI=1S/C19H21NO6/c1-11(2)10-25-13-4-5-14-12(3)15(19(24)26-16(14)8-13)6-7-17(21)20-9-18(22)23/h4-5,8H,1,6-7,9-10H2,2-3H3,(H,20,21)(H,22,23)
• InChIKey: NDTLXCPFWVDDRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}propanamido)acetic acid
• IUPAC传统名: (3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}propanamido)acetic acid

登记号

• PubChem SID: 164272328
• PubChem CID: 8016094

理论计算性质

• Acid pKa: 3.3761532
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.35151854
• LogD (pH = 7.4): -1.6499674
• Log P: 1.7588569
• 摩尔折射率: 93.7665 cm^3
• 极化性: 36.3216 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 8
• 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