2-[2-(2,3-dihydro-1H-isoindol-2-yl)-2-oxoethyl]-5-(dimethylamino)-2,3-dihydropyridazin-3-one

• ChemBase编号: 409622
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: n1(c(=O)cc(cn1)N(C)C)CC(=O)N1Cc2c(C1)cccc2
• Canonical SMILES: O=C(N1Cc2c(C1)cccc2)Cn1ncc(cc1=O)N(C)C
• InChI: InChI=1S/C16H18N4O2/c1-18(2)14-7-15(21)20(17-8-14)11-16(22)19-9-12-5-3-4-6-13(12)10-19/h3-8H,9-11H2,1-2H3
• InChIKey: GRXXNIIJFZASKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2,3-dihydro-1H-isoindol-2-yl)-2-oxoethyl]-5-(dimethylamino)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-5-(dimethylamino)pyridazin-3-one
• 别名: 2-[2-(1,3-dihydro-2H-isoindol-2-yl)-2-oxoethyl]-5-(dimethylamino)pyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 15.524431
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.19641946
• LogD (pH = 7.4): 0.19641966
• Log P: 0.19641966
• 摩尔折射率: 85.4192 cm^3
• 极化性: 31.329792 Å^3
• 极化表面积: 56.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.74
• LOG S: -2.01
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3