4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-2-methyl-1,2-dihydrophthalazin-1-one

• ChemBase编号: 225845
• 分子式: C21H21N3O4
• 平均质量: 379.40914
• 单一同位素质量: 379.15320617
• SMILES: c1(nn(c(=O)c2c1cccc2)C)C(=O)N1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)c1nn(C)c(=O)c2c1cccc2
• InChI: InChI=1S/C21H21N3O4/c1-23-20(25)16-7-5-4-6-15(16)19(22-23)21(26)24-9-8-13-10-17(27-2)18(28-3)11-14(13)12-24/h4-7,10-11H,8-9,12H2,1-3H3
• InChIKey: VHCYYBYZKASKEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-2-methyl-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylphthalazin-1-one

登记号

• PubChem SID: 164281755
• PubChem CID: 2457710

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1077328
• LogD (pH = 7.4): 2.107733
• Log P: 2.107733
• 摩尔折射率: 105.1521 cm^3
• 极化性: 39.316757 Å^3
• 极化表面积: 71.44 Å^2
• 可自由旋转的化学键: 3
• 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