N-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide

• ChemBase编号: 222207
• 分子式: C23H24N4O5
• 平均质量: 436.46046
• 单一同位素质量: 436.17466989
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)Nc1c2c(c(c3c1CCN(C3)C)OC)OCO2
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)NC(=O)Cn1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C23H24N4O5/c1-13-14-6-4-5-7-16(14)23(29)27(25-13)11-18(28)24-19-15-8-9-26(2)10-17(15)20(30-3)22-21(19)31-12-32-22/h4-7H,8-12H2,1-3H3,(H,24,28)
• InChIKey: BXUHICUBSPPAFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide
• IUPAC传统名: N-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}-2-(4-methyl-1-oxophthalazin-2-yl)acetamide

登记号

• PubChem SID: 164278117
• PubChem CID: 39377793

理论计算性质

• Acid pKa: 11.451825
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.18476357
• LogD (pH = 7.4): 1.3372681
• Log P: 1.4178429
• 摩尔折射率: 119.3373 cm^3
• 极化性: 44.419407 Å^3
• 极化表面积: 92.7 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: Rare Derivatives of Natural Compounds