6-[3-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamido]hexanoic acid

• ChemBase编号: 199168
• 分子式: C21H27NO6
• 平均质量: 389.44218
• 单一同位素质量: 389.18383759
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CCC(=O)NCCCCCC(=O)O
• Canonical SMILES: Cc1c(CCC(=O)NCCCCCC(=O)O)c(=O)oc2c1ccc(c2C)OC
• InChI: InChI=1S/C21H27NO6/c1-13-15-8-10-17(27-3)14(2)20(15)28-21(26)16(13)9-11-18(23)22-12-6-4-5-7-19(24)25/h8,10H,4-7,9,11-12H2,1-3H3,(H,22,23)(H,24,25)
• InChIKey: XYKAWHZVKFZWJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamido]hexanoic acid
• IUPAC传统名: 6-[3-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)propanamido]hexanoic acid

登记号

• PubChem SID: 164255078
• PubChem CID: 1754514

理论计算性质

• Acid pKa: 4.4718714
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6467988
• LogD (pH = 7.4): -0.11911476
• Log P: 2.7124784
• 摩尔折射率: 104.0194 cm^3
• 极化性: 40.162132 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