N-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}-4-oxo-1-phenyl-1,4-dihydropyridazine-3-carboxamide

• ChemBase编号: 222730
• 分子式: C23H22N4O5
• 平均质量: 434.44458
• 单一同位素质量: 434.15901982
• SMILES: n1c(C(=O)Nc2c3c(c(c4c2CCN(C4)C)OC)OCO3)c(=O)ccn1c1ccccc1
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)NC(=O)c1nn(ccc1=O)c1ccccc1
• InChI: InChI=1S/C23H22N4O5/c1-26-10-8-15-16(12-26)20(30-2)22-21(31-13-32-22)18(15)24-23(29)19-17(28)9-11-27(25-19)14-6-4-3-5-7-14/h3-7,9,11H,8,10,12-13H2,1-2H3,(H,24,29)
• InChIKey: KMKBILPQDFHLPI-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-oxo-1-phenyl-1,4-dihydropyridazine-3-carboxamide
• IUPAC传统名: N-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}-4-oxo-1-phenylpyridazine-3-carboxamide

登记号

• PubChem SID: 164278640
• PubChem CID: 39378445

理论计算性质

• Acid pKa: 11.137878
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 2.607369
• LogD (pH = 7.4): 3.2127373
• Log P: 3.229949
• 摩尔折射率: 129.6025 cm^3
• 极化性: 44.389572 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