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

• ChemBase编号: 193062
• 分子式: C19H22N2O7
• 平均质量: 390.38718
• 单一同位素质量: 390.14270105
• SMILES: c12c(c(cc(=O)o2)CC)ccc(c1C)OC(C(=O)NCC(=O)NCC(=O)O)C
• Canonical SMILES: CC(C(=O)NCC(=O)NCC(=O)O)Oc1ccc2c(c1C)oc(=O)cc2CC
• InChI: InChI=1S/C19H22N2O7/c1-4-12-7-17(25)28-18-10(2)14(6-5-13(12)18)27-11(3)19(26)21-8-15(22)20-9-16(23)24/h5-7,11H,4,8-9H2,1-3H3,(H,20,22)(H,21,26)(H,23,24)
• InChIKey: IQMDYYCVZOKLKD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164248972
• PubChem CID: 3511384

理论计算性质

• Acid pKa: 3.4673886
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.30375
• LogD (pH = 7.4): -2.6656265
• Log P: 0.7192541
• 摩尔折射率: 98.1215 cm^3
• 极化性: 37.782223 Å^3
• 极化表面积: 131.03 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

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