3-[2-({3-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)propanamido]propanoic acid

• ChemBase编号: 191319
• 分子式: C20H23NO6
• 平均质量: 373.39972
• 单一同位素质量: 373.15253746
• SMILES: c12c3c(oc(=O)c1CCCC2)cc(cc3OC(C(=O)NCCC(=O)O)C)C
• Canonical SMILES: OC(=O)CCNC(=O)C(Oc1cc(C)cc2c1c1CCCCc1c(=O)o2)C
• InChI: InChI=1S/C20H23NO6/c1-11-9-15(26-12(2)19(24)21-8-7-17(22)23)18-13-5-3-4-6-14(13)20(25)27-16(18)10-11/h9-10,12H,3-8H2,1-2H3,(H,21,24)(H,22,23)
• InChIKey: NHZGUYBRDIZASZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-({3-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)propanamido]propanoic acid
• IUPAC传统名: 3-[2-({3-methyl-6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)propanamido]propanoic acid

登记号

• PubChem SID: 164247229
• PubChem CID: 3540616

理论计算性质

• Acid pKa: 3.7403526
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.678124
• LogD (pH = 7.4): -0.85081977
• Log P: 2.4379432
• 摩尔折射率: 97.1733 cm^3
• 极化性: 37.61269 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