N-[2-(3,4-dimethoxyphenyl)-5-oxo-5H-chromeno[4,3-d]pyrimidin-4-yl]acetamide

• ChemBase编号: 187825
• 分子式: C21H17N3O5
• 平均质量: 391.37678
• 单一同位素质量: 391.11682066
• SMILES: c12c(nc(nc1NC(=O)C)c1cc(c(cc1)OC)OC)c1c(oc2=O)cccc1
• Canonical SMILES: COc1cc(ccc1OC)c1nc(NC(=O)C)c2c(n1)c1ccccc1oc2=O
• InChI: InChI=1S/C21H17N3O5/c1-11(25)22-20-17-18(13-6-4-5-7-14(13)29-21(17)26)23-19(24-20)12-8-9-15(27-2)16(10-12)28-3/h4-10H,1-3H3,(H,22,23,24,25)
• InChIKey: XQPQWSWMFAWHOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)-5-oxo-5H-chromeno[4,3-d]pyrimidin-4-yl]acetamide
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)-5-oxochromeno[4,3-d]pyrimidin-4-yl]acetamide

登记号

• PubChem SID: 164243735
• PubChem CID: 1102188

理论计算性质

• Acid pKa: 11.297402
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.6285708
• LogD (pH = 7.4): 3.6285214
• Log P: 3.6285744
• 摩尔折射率: 116.7454 cm^3
• 极化性: 41.528446 Å^3
• 极化表面积: 99.64 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