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

• ChemBase编号: 192882
• 分子式: C19H21NO6
• 平均质量: 359.37314
• 单一同位素质量: 359.1368874
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCC(=O)NCCC(=O)O)CCCC3
• Canonical SMILES: O=C(COc1ccc2c(c1C)oc(=O)c1c2CCCC1)NCCC(=O)O
• InChI: InChI=1S/C19H21NO6/c1-11-15(25-10-16(21)20-9-8-17(22)23)7-6-13-12-4-2-3-5-14(12)19(24)26-18(11)13/h6-7H,2-5,8-10H2,1H3,(H,20,21)(H,22,23)
• InChIKey: VREQNJKNLFSJKH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164248792
• PubChem CID: 1784612

理论计算性质

• Acid pKa: 3.6079972
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.018463654
• LogD (pH = 7.4): -1.4710531
• Log P: 1.869179
• 摩尔折射率: 92.6794 cm^3
• 极化性: 35.782345 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 6
• 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