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

• ChemBase编号: 200775
• 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)NCCC(=O)O)C)C)CCCCCC
• Canonical SMILES: CCCCCCc1c(=O)oc2c(c1C)ccc(c2C)OC(C(=O)NCCC(=O)O)C
• InChI: InChI=1S/C23H31NO6/c1-5-6-7-8-9-18-14(2)17-10-11-19(15(3)21(17)30-23(18)28)29-16(4)22(27)24-13-12-20(25)26/h10-11,16H,5-9,12-13H2,1-4H3,(H,24,27)(H,25,26)
• InChIKey: UZELSAQNJDZJPL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164256685
• PubChem CID: 3843518

理论计算性质

• Acid pKa: 3.7229187
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4587114
• LogD (pH = 7.4): 0.93928105
• Log P: 4.2353754
• 摩尔折射率: 112.7785 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: 11
• 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