2-[2-(oxolan-3-yl)ethyl]-5-(1,2,3,4-tetrahydroisoquinolin-2-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 494115
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c1c(N2Cc3c(CC2)cccc3)cnn(c1=O)CCC1COCC1
• Canonical SMILES: O=c1cc(cnn1CCC1COCC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H23N3O2/c23-19-11-18(12-20-22(19)9-5-15-7-10-24-14-15)21-8-6-16-3-1-2-4-17(16)13-21/h1-4,11-12,15H,5-10,13-14H2
• InChIKey: WTVCOSXMPGSIOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(oxolan-3-yl)ethyl]-5-(1,2,3,4-tetrahydroisoquinolin-2-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(oxolan-3-yl)ethyl]pyridazin-3-one
• 别名: 5-(3,4-dihydroisoquinolin-2(1H)-yl)-2-[2-(tetrahydrofuran-3-yl)ethyl]pyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7884734
• LogD (pH = 7.4): 1.7884749
• Log P: 1.7884749
• 摩尔折射率: 95.7675 cm^3
• 极化性: 35.523205 Å^3
• 极化表面积: 45.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.68
• LOG S: -3.01
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4