2-(2-{2-[(4-butyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}acetamido)acetic acid

• ChemBase编号: 199449
• 分子式: C21H26N2O7
• 平均质量: 418.44034
• 单一同位素质量: 418.17400118
• SMILES: c12c(c(cc(=O)o2)CCCC)ccc(c1C)OC(C(=O)NCC(=O)NCC(=O)O)C
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2C)OC(C(=O)NCC(=O)NCC(=O)O)C
• InChI: InChI=1S/C21H26N2O7/c1-4-5-6-14-9-19(27)30-20-12(2)16(8-7-15(14)20)29-13(3)21(28)23-10-17(24)22-11-18(25)26/h7-9,13H,4-6,10-11H2,1-3H3,(H,22,24)(H,23,28)(H,25,26)
• InChIKey: LAHDARPHRNSSKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{2-[(4-butyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}acetamido)acetic acid
• IUPAC传统名: (2-{2-[(4-butyl-8-methyl-2-oxochromen-7-yl)oxy]propanamido}acetamido)acetic acid

登记号

• PubChem SID: 164255359
• PubChem CID: 3794150

理论计算性质

• Acid pKa: 3.467353
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.4146468
• LogD (pH = 7.4): -1.7764993
• Log P: 1.6083914
• 摩尔折射率: 107.3235 cm^3
• 极化性: 41.435783 Å^3
• 极化表面积: 131.03 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

• 简要说明: Stereoisomers
• 分类: Derivatives & analogs of Natural Compounds