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

• ChemBase编号: 222222
• 分子式: C24H24N4O6
• 平均质量: 464.47056
• 单一同位素质量: 464.16958451
• SMILES: n1c(C(=O)Nc2c3c(c(c4c2CCN(C4)C)OC)OCO3)c(=O)ccn1c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1ccc(=O)c(n1)C(=O)Nc1c2CCN(Cc2c(c2c1OCO2)OC)C
• InChI: InChI=1S/C24H24N4O6/c1-27-10-8-16-17(12-27)21(32-3)23-22(33-13-34-23)19(16)25-24(30)20-18(29)9-11-28(26-20)14-4-6-15(31-2)7-5-14/h4-7,9,11H,8,10,12-13H2,1-3H3,(H,25,30)
• InChIKey: ZNUDOPBJJMQVML-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}-1-(4-methoxyphenyl)-4-oxo-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}-1-(4-methoxyphenyl)-4-oxopyridazine-3-carboxamide

登记号

• PubChem SID: 164278132
• PubChem CID: 39377815

理论计算性质

• Acid pKa: 11.137878
• 质子受体: 9
• 质子供体: 1
• LogD (pH = 5.5): 2.4496977
• LogD (pH = 7.4): 3.055066
• Log P: 3.0722775
• 摩尔折射率: 136.0657 cm^3
• 极化性: 46.928394 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 5
• 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