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

• ChemBase编号: 190853
• 分子式: C18H19NO6
• 平均质量: 345.34656
• 单一同位素质量: 345.12123733
• SMILES: c1(=O)c2c(c3c(o1)cc(OCC(=O)NCCC(=O)O)cc3)CCCC2
• Canonical SMILES: O=C(COc1ccc2c(c1)oc(=O)c1c2CCCC1)NCCC(=O)O
• InChI: InChI=1S/C18H19NO6/c20-16(19-8-7-17(21)22)10-24-11-5-6-13-12-3-1-2-4-14(12)18(23)25-15(13)9-11/h5-6,9H,1-4,7-8,10H2,(H,19,20)(H,21,22)
• InChIKey: PFIIVDKMOPDJTC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164246763
• PubChem CID: 1761781

理论计算性质

• Acid pKa: 3.6516068
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.4897914
• LogD (pH = 7.4): -1.968569
• Log P: 1.3557577
• 摩尔折射率: 87.6382 cm^3
• 极化性: 34.024754 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