2-[2-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]hexanoic acid

• ChemBase编号: 201771
• 分子式: C19H23NO6
• 平均质量: 361.38902
• 单一同位素质量: 361.15253746
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CC(=O)NC(C(=O)O)CCCC
• Canonical SMILES: CCCCC(C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)OC
• InChI: InChI=1S/C19H23NO6/c1-4-5-6-15(18(22)23)20-17(21)10-14-11(2)13-8-7-12(25-3)9-16(13)26-19(14)24/h7-9,15H,4-6,10H2,1-3H3,(H,20,21)(H,22,23)
• InChIKey: YQSVIOLXHVQCNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]hexanoic acid
• IUPAC传统名: 2-[2-(7-methoxy-4-methyl-2-oxochromen-3-yl)acetamido]hexanoic acid

登记号

• PubChem SID: 164257681
• PubChem CID: 3661480

理论计算性质

• Acid pKa: 3.516285
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.3440863
• LogD (pH = 7.4): -1.0503571
• Log P: 2.320101
• 摩尔折射率: 93.9407 cm^3
• 极化性: 36.56927 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 8
• 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