6-{2-[(8-methyl-2-oxo-4-propyl-2H-chromen-7-yl)oxy]acetamido}hexanoic acid

• ChemBase编号: 197998
• 分子式: C21H27NO6
• 平均质量: 389.44218
• 单一同位素质量: 389.18383759
• SMILES: c12c(c(cc(=O)o1)CCC)ccc(c2C)OCC(=O)NCCCCCC(=O)O
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2C)OCC(=O)NCCCCCC(=O)O
• InChI: InChI=1S/C21H27NO6/c1-3-7-15-12-20(26)28-21-14(2)17(10-9-16(15)21)27-13-18(23)22-11-6-4-5-8-19(24)25/h9-10,12H,3-8,11,13H2,1-2H3,(H,22,23)(H,24,25)
• InChIKey: XMGUKQBJBBHSSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-[(8-methyl-2-oxo-4-propyl-2H-chromen-7-yl)oxy]acetamido}hexanoic acid
• IUPAC传统名: 6-{2-[(8-methyl-2-oxo-4-propylchromen-7-yl)oxy]acetamido}hexanoic acid

登记号

• PubChem SID: 164253908
• PubChem CID: 1752164

理论计算性质

• Acid pKa: 4.3719587
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9576391
• LogD (pH = 7.4): 0.2056937
• Log P: 3.115153
• 摩尔折射率: 104.0815 cm^3
• 极化性: 40.161728 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