2-{2-[2-({4-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)propanamido]acetamido}acetic acid

• ChemBase编号: 201313
• 分子式: C21H24N2O7
• 平均质量: 416.42446
• 单一同位素质量: 416.15835112
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OC(C(=O)NCC(=O)NCC(=O)O)C)CCCC3
• Canonical SMILES: O=C(NCC(=O)O)CNC(=O)C(Oc1ccc2c(c1C)oc(=O)c1c2CCCC1)C
• InChI: InChI=1S/C21H24N2O7/c1-11-16(29-12(2)20(27)23-9-17(24)22-10-18(25)26)8-7-14-13-5-3-4-6-15(13)21(28)30-19(11)14/h7-8,12H,3-6,9-10H2,1-2H3,(H,22,24)(H,23,27)(H,25,26)
• InChIKey: SXSUUWATWRQQBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[2-({4-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)propanamido]acetamido}acetic acid
• IUPAC传统名: {2-[2-({4-methyl-6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)propanamido]acetamido}acetic acid

登记号

• PubChem SID: 164257223
• PubChem CID: 3850838

理论计算性质

• Acid pKa: 3.4665306
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.92818046
• LogD (pH = 7.4): -2.2894776
• Log P: 1.0956473
• 摩尔折射率: 105.2774 cm^3
• 极化性: 40.724224 Å^3
• 极化表面积: 131.03 Å^2
• 可自由旋转的化学键: 7
• 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