2-({8-methoxy-6-oxo-6H-benzo[c]chromen-3-yl}oxy)-N,N-dimethylacetamide

• ChemBase编号: 190178
• 分子式: C18H17NO5
• 平均质量: 327.33128
• 单一同位素质量: 327.11067265
• SMILES: c1(=O)c2c(c3c(o1)cc(OCC(=O)N(C)C)cc3)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(=O)oc1c2ccc(c1)OCC(=O)N(C)C
• InChI: InChI=1S/C18H17NO5/c1-19(2)17(20)10-23-12-5-7-14-13-6-4-11(22-3)8-15(13)18(21)24-16(14)9-12/h4-9H,10H2,1-3H3
• InChIKey: RKGDHKVKKPATNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({8-methoxy-6-oxo-6H-benzo[c]chromen-3-yl}oxy)-N,N-dimethylacetamide
• IUPAC传统名: 2-({8-methoxy-6-oxobenzo[c]chromen-3-yl}oxy)-N,N-dimethylacetamide

登记号

• PubChem SID: 164246088
• PubChem CID: 713556

理论计算性质

• Acid pKa: 16.648941
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7283777
• LogD (pH = 7.4): 1.7283777
• Log P: 1.7283777
• 摩尔折射率: 87.5657 cm^3
• 极化性: 34.8722 Å^3
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 4
• 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