2-{2-[(3,4,7-trimethyl-2-oxo-2H-chromen-5-yl)oxy]propanamido}acetic acid

• ChemBase编号: 200869
• 分子式: C17H19NO6
• 平均质量: 333.33586
• 单一同位素质量: 333.12123733
• SMILES: c1(c2c(oc(=O)c1C)cc(cc2OC(C(=O)NCC(=O)O)C)C)C
• Canonical SMILES: OC(=O)CNC(=O)C(Oc1cc(C)cc2c1c(C)c(c(=O)o2)C)C
• InChI: InChI=1S/C17H19NO6/c1-8-5-12(23-11(4)16(21)18-7-14(19)20)15-9(2)10(3)17(22)24-13(15)6-8/h5-6,11H,7H2,1-4H3,(H,18,21)(H,19,20)
• InChIKey: VXTCIHUTCRCSHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(3,4,7-trimethyl-2-oxo-2H-chromen-5-yl)oxy]propanamido}acetic acid
• IUPAC传统名: {2-[(3,4,7-trimethyl-2-oxochromen-5-yl)oxy]propanamido}acetic acid

登记号

• PubChem SID: 164256779
• PubChem CID: 3586715

理论计算性质

• Acid pKa: 3.1219995
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5746869
• LogD (pH = 7.4): -1.6826679
• Log P: 1.7755191
• 摩尔折射率: 85.0741 cm^3
• 极化性: 32.83721 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 5
• 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