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

• ChemBase编号: 224778
• 分子式: C23H25N3O6
• 平均质量: 439.4611
• 单一同位素质量: 439.17433554
• SMILES: n1(c(=O)c2c(c(ccc2cn1)OC)OC)CC(=O)N1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)Cn1ncc2c(c1=O)c(OC)c(cc2)OC
• InChI: InChI=1S/C23H25N3O6/c1-29-17-6-5-15-11-24-26(23(28)21(15)22(17)32-4)13-20(27)25-8-7-14-9-18(30-2)19(31-3)10-16(14)12-25/h5-6,9-11H,7-8,12-13H2,1-4H3
• InChIKey: SQDXCSIIYWAKSE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164280688
• PubChem CID: 52905303

理论计算性质

• Acid pKa: 15.566228
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.4656343
• LogD (pH = 7.4): 1.4656343
• Log P: 1.4656343
• 摩尔折射率: 118.5494 cm^3
• 极化性: 44.405285 Å^3
• 极化表面积: 89.9 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