N,N-dimethyl-2-({7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl}oxy)acetamide

• ChemBase编号: 187782
• 分子式: C17H19NO4
• 平均质量: 301.33706
• 单一同位素质量: 301.13140809
• SMILES: c12c3c(oc(=O)c1CCC2)cc(cc3OCC(=O)N(C)C)C
• Canonical SMILES: Cc1cc(OCC(=O)N(C)C)c2c(c1)oc(=O)c1c2CCC1
• InChI: InChI=1S/C17H19NO4/c1-10-7-13(21-9-15(19)18(2)3)16-11-5-4-6-12(11)17(20)22-14(16)8-10/h7-8H,4-6,9H2,1-3H3
• InChIKey: RLCLUOIAGLRULC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-({7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl}oxy)acetamide
• IUPAC传统名: N,N-dimethyl-2-({7-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-9-yl}oxy)acetamide

登记号

• PubChem SID: 164243692
• PubChem CID: 1765441

理论计算性质

• Acid pKa: 16.647923
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9332904
• LogD (pH = 7.4): 1.9332904
• Log P: 1.9332904
• 摩尔折射率: 82.1911 cm^3
• 极化性: 31.525759 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 3
• 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