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

• ChemBase编号: 201945
• 分子式: C20H24N2O7
• 平均质量: 404.41376
• 单一同位素质量: 404.15835112
• SMILES: c12c(c(cc(=O)o1)CCCC)ccc(c2C)OCC(=O)NCC(=O)NCC(=O)O
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2C)OCC(=O)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C20H24N2O7/c1-3-4-5-13-8-19(27)29-20-12(2)15(7-6-14(13)20)28-11-17(24)21-9-16(23)22-10-18(25)26/h6-8H,3-5,9-11H2,1-2H3,(H,21,24)(H,22,23)(H,25,26)
• InChIKey: NWKSKWGBCSAQQX-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]acetamido}acetamido)acetic acid
• IUPAC传统名: (2-{2-[(4-butyl-8-methyl-2-oxochromen-7-yl)oxy]acetamido}acetamido)acetic acid

登记号

• PubChem SID: 164257855
• PubChem CID: 1762602

理论计算性质

• Acid pKa: 3.347672
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.0978963
• LogD (pH = 7.4): -2.3759418
• Log P: 1.0396272
• 摩尔折射率: 102.8296 cm^3
• 极化性: 39.608383 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