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

• ChemBase编号: 222457
• 分子式: C28H26N4O5
• 平均质量: 498.52984
• 单一同位素质量: 498.19031995
• SMILES: n1n(c(=O)c2c(c1c1ccc(C(=O)Nc3c4c(c(c5c3CCN(C5)C)OC)OCO4)cc1)cccc2)C
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)NC(=O)c1ccc(cc1)c1nn(C)c(=O)c2c1cccc2
• InChI: InChI=1S/C28H26N4O5/c1-31-13-12-19-21(14-31)24(35-3)26-25(36-15-37-26)23(19)29-27(33)17-10-8-16(9-11-17)22-18-6-4-5-7-20(18)28(34)32(2)30-22/h4-11H,12-15H2,1-3H3,(H,29,33)
• InChIKey: PKXZSQWRHICMRG-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}-4-(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)benzamide
• IUPAC传统名: N-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}-4-(3-methyl-4-oxophthalazin-1-yl)benzamide

登记号

• PubChem SID: 164278367
• PubChem CID: 39378111

理论计算性质

• 极化性: 52.09878 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
• Acid pKa: 10.353941
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.2673144
• LogD (pH = 7.4): 3.4182682
• Log P: 3.499148
• 摩尔折射率: 140.6816 cm^3

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds