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

• ChemBase编号: 199242
• 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)NC(C(=O)O)CCCC
• Canonical SMILES: CCCCC(C(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)OC
• InChI: InChI=1S/C21H27NO6/c1-5-6-7-16(20(24)25)22-18(23)11-9-15-12(2)14-8-10-17(27-4)13(3)19(14)28-21(15)26/h8,10,16H,5-7,9,11H2,1-4H3,(H,22,23)(H,24,25)
• InChIKey: GKYPVQQLJOWVNR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164255152
• PubChem CID: 3312588

理论计算性质

• Acid pKa: 3.6770208
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4570609
• LogD (pH = 7.4): -0.03650417
• Log P: 3.2780912
• 摩尔折射率: 103.5829 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: 9
• 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