2-[2-({4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)propanamido]acetic acid

• ChemBase编号: 204998
• 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(OC(C(=O)NCC(=O)O)C)cc3)CCC2
• Canonical SMILES: OC(=O)CNC(=O)C(Oc1ccc2c(c1)oc(=O)c1c2CCC1)C
• InChI: InChI=1S/C17H17NO6/c1-9(16(21)18-8-15(19)20)23-10-5-6-12-11-3-2-4-13(11)17(22)24-14(12)7-10/h5-7,9H,2-4,8H2,1H3,(H,18,21)(H,19,20)
• InChIKey: WMKBGKQZKVPADD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)propanamido]acetic acid
• IUPAC传统名: [2-({4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl}oxy)propanamido]acetic acid

登记号

• PubChem SID: 164260908
• PubChem CID: 3713882

理论计算性质

• Acid pKa: 3.1738715
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0588578
• LogD (pH = 7.4): -2.2069864
• Log P: 1.2429405
• 摩尔折射率: 82.8317 cm^3
• 极化性: 32.19694 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