(2R)-2-{2-[(3-hexyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-4-methylpentanoic acid

• ChemBase编号: 198704
• 分子式: C24H33NO6
• 平均质量: 431.52192
• 单一同位素质量: 431.23078778
• SMILES: c1(=O)c(c(c2c(o1)cc(OCC(=O)N[C@@H](C(=O)O)CC(C)C)cc2)C)CCCCCC
• Canonical SMILES: CCCCCCc1c(=O)oc2c(c1C)ccc(c2)OCC(=O)N[C@@H](C(=O)O)CC(C)C
• InChI: InChI=1S/C24H33NO6/c1-5-6-7-8-9-19-16(4)18-11-10-17(13-21(18)31-24(19)29)30-14-22(26)25-20(23(27)28)12-15(2)3/h10-11,13,15,20H,5-9,12,14H2,1-4H3,(H,25,26)(H,27,28)/t20-/m1/s1
• InChIKey: APBCLCVESHCFRS-HXUWFJFHSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-{2-[(3-hexyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-4-methylpentanoic acid
• IUPAC传统名: (2R)-2-{2-[(3-hexyl-4-methyl-2-oxochromen-7-yl)oxy]acetamido}-4-methylpentanoic acid

登记号

• PubChem SID: 164254614
• PubChem CID: 16399231

理论计算性质

• Acid pKa: 3.4197023
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6703293
• LogD (pH = 7.4): 1.3411995
• Log P: 4.7390513
• 摩尔折射率: 116.7115 cm^3
• 极化性: 45.739685 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 12
• 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