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

• ChemBase编号: 225096
• 分子式: C21H21N3O4
• 平均质量: 379.40914
• 单一同位素质量: 379.15320617
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)N1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)Cn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C21H21N3O4/c1-27-18-9-14-7-8-23(12-16(14)10-19(18)28-2)20(25)13-24-21(26)17-6-4-3-5-15(17)11-22-24/h3-6,9-11H,7-8,12-13H2,1-2H3
• InChIKey: XYDNRONWNASMGE-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]-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]phthalazin-1-one

登记号

• PubChem SID: 164281006
• PubChem CID: 24688382

理论计算性质

• Acid pKa: 15.566286
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7809769
• LogD (pH = 7.4): 1.7809769
• Log P: 1.7809769
• 摩尔折射率: 105.623 cm^3
• 极化性: 39.32312 Å^3
• 极化表面积: 71.44 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