2-(2-{2-[(7-methyl-2-oxo-4-propyl-2H-chromen-5-yl)oxy]propanamido}acetamido)acetic acid

• ChemBase编号: 207121
• 分子式: C20H24N2O7
• 平均质量: 404.41376
• 单一同位素质量: 404.15835112
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OC(C(=O)NCC(=O)NCC(=O)O)C)C)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1c(cc(c2)C)OC(C(=O)NCC(=O)NCC(=O)O)C
• InChI: InChI=1S/C20H24N2O7/c1-4-5-13-8-18(26)29-15-7-11(2)6-14(19(13)15)28-12(3)20(27)22-9-16(23)21-10-17(24)25/h6-8,12H,4-5,9-10H2,1-3H3,(H,21,23)(H,22,27)(H,24,25)
• InChIKey: ZNSRBZLZJLBBOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{2-[(7-methyl-2-oxo-4-propyl-2H-chromen-5-yl)oxy]propanamido}acetamido)acetic acid
• IUPAC传统名: (2-{2-[(7-methyl-2-oxo-4-propylchromen-5-yl)oxy]propanamido}acetamido)acetic acid

登记号

• PubChem SID: 164263031
• PubChem CID: 3673676

理论计算性质

• Acid pKa: 3.4427176
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.88284886
• LogD (pH = 7.4): -2.227899
• Log P: 1.1638228
• 摩尔折射率: 102.7225 cm^3
• 极化性: 39.6083 Å^3
• 极化表面积: 131.03 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

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