(2S)-2-{2-[(3-hexyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}propanoic acid

• ChemBase编号: 202209
• 分子式: C23H31NO6
• 平均质量: 417.49534
• 单一同位素质量: 417.21513772
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(C(=O)N[C@H](C(=O)O)C)C)C)CCCCCC
• Canonical SMILES: CCCCCCc1c(=O)oc2c(c1C)ccc(c2C)OC(C(=O)N[C@H](C(=O)O)C)C
• InChI: InChI=1S/C23H31NO6/c1-6-7-8-9-10-18-13(2)17-11-12-19(14(3)20(17)30-23(18)28)29-16(5)21(25)24-15(4)22(26)27/h11-12,15-16H,6-10H2,1-5H3,(H,24,25)(H,26,27)/t15-,16?/m0/s1
• InChIKey: OBMAGMUWXPNRSR-VYRBHSGPSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164258119
• PubChem CID: 16400021

理论计算性质

• Acid pKa: 3.3812995
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4616814
• LogD (pH = 7.4): 1.159559
• Log P: 4.5671268
• 摩尔折射率: 112.573 cm^3
• 极化性: 43.83044 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 10
• 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