2-[4-(hexyloxy)phenoxy]-9,10-dimethoxy-4H,6H,7H-pyrimido[4,3-a]isoquinolin-4-one

• ChemBase编号: 208038
• 分子式: C26H30N2O5
• 平均质量: 450.5268
• 单一同位素质量: 450.21547207
• SMILES: c12n(c(=O)nc(c1)Oc1ccc(cc1)OCCCCCC)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: CCCCCCOc1ccc(cc1)Oc1nc(=O)n2c(c1)c1cc(OC)c(cc1CC2)OC
• InChI: InChI=1S/C26H30N2O5/c1-4-5-6-7-14-32-19-8-10-20(11-9-19)33-25-17-22-21-16-24(31-3)23(30-2)15-18(21)12-13-28(22)26(29)27-25/h8-11,15-17H,4-7,12-14H2,1-3H3
• InChIKey: FDZAHBMSNBFMFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(hexyloxy)phenoxy]-9,10-dimethoxy-4H,6H,7H-pyrimido[4,3-a]isoquinolin-4-one
• IUPAC传统名: 2-[4-(hexyloxy)phenoxy]-9,10-dimethoxy-6H,7H-pyrimido[4,3-a]isoquinolin-4-one

登记号

• PubChem SID: 164263948
• PubChem CID: 1782383

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.617554
• LogD (pH = 7.4): 4.617554
• Log P: 4.617554
• 摩尔折射率: 126.9055 cm^3
• 极化性: 48.710262 Å^3
• 极化表面积: 69.59 Å^2
• 可自由旋转的化学键: 10
• 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