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

• ChemBase编号: 183405
• 分子式: C20H25NO5
• 平均质量: 359.4162
• 单一同位素质量: 359.17327291
• SMILES: c12oc(=O)c3c(c2ccc(c1CNC(C(=O)O)CCCC)O)CCCC3
• Canonical SMILES: CCCCC(C(=O)O)NCc1c(O)ccc2c1oc(=O)c1c2CCCC1
• InChI: InChI=1S/C20H25NO5/c1-2-3-8-16(19(23)24)21-11-15-17(22)10-9-13-12-6-4-5-7-14(12)20(25)26-18(13)15/h9-10,16,21-22H,2-8,11H2,1H3,(H,23,24)
• InChIKey: KKAFURCHZPIDAB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164239315
• PubChem CID: 5863207

理论计算性质

• Acid pKa: 1.2698363
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.1118326
• LogD (pH = 7.4): 0.29127002
• Log P: 1.1437446
• 摩尔折射率: 97.1209 cm^3
• 极化性: 37.881454 Å^3
• 极化表面积: 95.86 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