2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-7,8-dimethoxy-1,2-dihydrophthalazin-1-one

• ChemBase编号: 226940
• 分子式: C22H25N3O5
• 平均质量: 411.451
• 单一同位素质量: 411.17942092
• SMILES: n1(c(=O)c2c(c(ccc2cn1)OC)OC)CN1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)Cn1ncc2c(c1=O)c(OC)c(cc2)OC
• InChI: InChI=1S/C22H25N3O5/c1-27-17-6-5-15-11-23-25(22(26)20(15)21(17)30-4)13-24-8-7-14-9-18(28-2)19(29-3)10-16(14)12-24/h5-6,9-11H,7-8,12-13H2,1-4H3
• InChIKey: PZKFQVXPBXYXFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-7,8-dimethoxy-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-7,8-dimethoxyphthalazin-1-one

登记号

• PubChem SID: 164282850
• PubChem CID: 71754085

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.4384017
• LogD (pH = 7.4): 2.475493
• Log P: 2.475987
• 摩尔折射率: 113.6778 cm^3
• 极化性: 42.767185 Å^3
• 极化表面积: 72.83 Å^2
• 可自由旋转的化学键: 6
• 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