(2S)-2-phenyl-2-{2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}acetic acid

• ChemBase编号: 200057
• 分子式: C23H23NO6
• 平均质量: 409.43182
• 单一同位素质量: 409.15253746
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(C(=O)N[C@H](C(=O)O)c1ccccc1)C)C)C
• Canonical SMILES: CC(C(=O)N[C@@H](c1ccccc1)C(=O)O)Oc1ccc2c(c1C)oc(=O)c(c2C)C
• InChI: InChI=1S/C23H23NO6/c1-12-13(2)23(28)30-20-14(3)18(11-10-17(12)20)29-15(4)21(25)24-19(22(26)27)16-8-6-5-7-9-16/h5-11,15,19H,1-4H3,(H,24,25)(H,26,27)/t15?,19-/m0/s1
• InChIKey: PXQIAAFAJDPCNT-FUBQLUNQSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-phenyl-2-{2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}acetic acid
• IUPAC传统名: (S)-phenyl({2-[(3,4,8-trimethyl-2-oxochromen-7-yl)oxy]propanamido})acetic acid

登记号

• PubChem SID: 164255967
• PubChem CID: 16399549

理论计算性质

• Acid pKa: 3.4174619
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6410818
• LogD (pH = 7.4): 0.3135068
• Log P: 3.7119486
• 摩尔折射率: 109.432 cm^3
• 极化性: 42.367104 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