6-{2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}hexanoic acid

• ChemBase编号: 197155
• 分子式: C20H25NO6
• 平均质量: 375.4156
• 单一同位素质量: 375.16818753
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)NCCCCCC(=O)O)C)C
• Canonical SMILES: Cc1c(OCC(=O)NCCCCCC(=O)O)ccc2c1oc(=O)c(c2C)C
• InChI: InChI=1S/C20H25NO6/c1-12-13(2)20(25)27-19-14(3)16(9-8-15(12)19)26-11-17(22)21-10-6-4-5-7-18(23)24/h8-9H,4-7,10-11H2,1-3H3,(H,21,22)(H,23,24)
• InChIKey: GHTHWEHZNXQSEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}hexanoic acid
• IUPAC传统名: 6-{2-[(3,4,8-trimethyl-2-oxochromen-7-yl)oxy]acetamido}hexanoic acid

登记号

• PubChem SID: 164253065
• PubChem CID: 1750521

理论计算性质

• Acid pKa: 4.3719587
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4640522
• LogD (pH = 7.4): -0.28789315
• Log P: 2.621566
• 摩尔折射率: 99.2366 cm^3
• 极化性: 38.328625 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