2-(2-{2-[(3-hexyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}acetamido)acetic acid

• ChemBase编号: 199144
• 分子式: C23H30N2O7
• 平均质量: 446.4935
• 单一同位素质量: 446.20530131
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)NCC(=O)NCC(=O)O)C)CCCCCC
• Canonical SMILES: CCCCCCc1c(=O)oc2c(c1C)ccc(c2C)OCC(=O)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C23H30N2O7/c1-4-5-6-7-8-17-14(2)16-9-10-18(15(3)22(16)32-23(17)30)31-13-20(27)24-11-19(26)25-12-21(28)29/h9-10H,4-8,11-13H2,1-3H3,(H,24,27)(H,25,26)(H,28,29)
• InChIKey: HSSXAKFGBGUWOU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164255054
• PubChem CID: 3807798

理论计算性质

• Acid pKa: 3.3472168
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.18635798
• LogD (pH = 7.4): -1.0913589
• Log P: 2.324315
• 摩尔折射率: 116.3887 cm^3
• 极化性: 45.0948 Å^3
• 极化表面积: 131.03 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