5-(morpholin-4-yl)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 821908
• 分子式: C14H20N4O3
• 平均质量: 292.3336
• 单一同位素质量: 292.15354052
• SMILES: c1c(=O)n(ncc1N1CCOCC1)CCN1C(=O)CCC1
• Canonical SMILES: O=C1CCCN1CCn1ncc(cc1=O)N1CCOCC1
• InChI: InChI=1S/C14H20N4O3/c19-13-2-1-3-17(13)4-5-18-14(20)10-12(11-15-18)16-6-8-21-9-7-16/h10-11H,1-9H2
• InChIKey: PKLJMAABNSTDIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(morpholin-4-yl)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(morpholin-4-yl)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]pyridazin-3-one
• 别名: 5-morpholin-4-yl-2-[2-(2-oxopyrrolidin-1-yl)ethyl]pyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1436329
• LogD (pH = 7.4): -1.1436322
• Log P: -1.1436322
• 摩尔折射率: 78.8119 cm^3
• 极化性: 29.13754 Å^3
• 极化表面积: 65.45 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: 4
• 质子供体: 0
• Log P: -0.52
• LOG S: -2.2
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 4