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

• ChemBase编号: 190891
• 分子式: C17H17NO6
• 平均质量: 331.31998
• 单一同位素质量: 331.10558727
• SMILES: c1(=O)c2c(c3c(o1)cc(OCC(=O)NCC(=O)O)cc3)CCCC2
• Canonical SMILES: O=C(COc1ccc2c(c1)oc(=O)c1c2CCCC1)NCC(=O)O
• InChI: InChI=1S/C17H17NO6/c19-15(18-8-16(20)21)9-23-10-5-6-12-11-3-1-2-4-13(11)17(22)24-14(12)7-10/h5-7H,1-4,8-9H2,(H,18,19)(H,20,21)
• InChIKey: VMUKSCVICJMNHF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164246801
• PubChem CID: 905537

理论计算性质

• Acid pKa: 3.0540695
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2943095
• LogD (pH = 7.4): -2.3490663
• Log P: 1.118745
• 摩尔折射率: 82.9388 cm^3
• 极化性: 32.19709 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 5
• 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