2-{4-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]butyl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 767064
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CCCCn1c(=O)cc(cn1)N(C)C
• Canonical SMILES: CN(c1cnn(c(=O)c1)CCCCN1C(=O)c2c(C1=O)cccc2)C
• InChI: InChI=1S/C18H20N4O3/c1-20(2)13-11-16(23)22(19-12-13)10-6-5-9-21-17(24)14-7-3-4-8-15(14)18(21)25/h3-4,7-8,11-12H,5-6,9-10H2,1-2H3
• InChIKey: FBPGXSSWVBRIPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]butyl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-{4-[4-(dimethylamino)-6-oxopyridazin-1-yl]butyl}isoindole-1,3-dione
• 别名: 2-{4-[4-(dimethylamino)-6-oxo-1(6H)-pyridazinyl]butyl}-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9252226
• LogD (pH = 7.4): 0.925223
• Log P: 0.925223
• 摩尔折射率: 96.3043 cm^3
• 极化性: 34.685875 Å^3
• 极化表面积: 73.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.85
• LOG S: -3.26
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 6