7-chloro-2-{8-methoxy-12-methyl-4,6-dioxa-12-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),8,10-tetraen-11-yl}-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase编号: 227251
• 分子式: C21H18ClN3O4
• 平均质量: 411.83832
• 单一同位素质量: 411.09858375
• SMILES: n12c(nc(cc1=O)C1=Cc3c(c4c(cc3CCN1C)OCO4)OC)ccc(c2)Cl
• Canonical SMILES: COc1c2C=C(N(CCc2cc2c1OCO2)C)c1cc(=O)n2c(n1)ccc(c2)Cl
• InChI: InChI=1S/C21H18ClN3O4/c1-24-6-5-12-7-17-21(29-11-28-17)20(27-2)14(12)8-16(24)15-9-19(26)25-10-13(22)3-4-18(25)23-15/h3-4,7-10H,5-6,11H2,1-2H3
• InChIKey: NZWZPQBKIWBWHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-2-{8-methoxy-12-methyl-4,6-dioxa-12-azatricyclo[7.5.0.0^3,^7]tetradeca-1,3(7),8,10-tetraen-11-yl}-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC传统名: 7-chloro-2-{8-methoxy-12-methyl-4,6-dioxa-12-azatricyclo[7.5.0.0^3,^7]tetradeca-1,3(7),8,10-tetraen-11-yl}pyrido[1,2-a]pyrimidin-4-one

登记号

• PubChem SID: 164283161
• PubChem CID: 71754382

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.1966093
• LogD (pH = 7.4): 2.2388022
• Log P: 2.2393675
• 摩尔折射率: 112.8058 cm^3
• 极化性: 41.05138 Å^3
• 极化表面积: 63.6 Å^2
• 可自由旋转的化学键: 2
• 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