2-ethoxy-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}acetamide

• ChemBase编号: 718792
• 分子式: C14H22N4O3
• 平均质量: 294.34948
• 单一同位素质量: 294.16919058
• SMILES: c1c(N2CC(CNC(=O)COCC)CC2)cnn(c1=O)C
• Canonical SMILES: CCOCC(=O)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C14H22N4O3/c1-3-21-10-13(19)15-7-11-4-5-18(9-11)12-6-14(20)17(2)16-8-12/h6,8,11H,3-5,7,9-10H2,1-2H3,(H,15,19)
• InChIKey: ALNDKHDSSBRRHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}acetamide
• IUPAC传统名: 2-ethoxy-N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}acetamide
• 别名: 2-ethoxy-N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.255935
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1273751
• LogD (pH = 7.4): -1.1273739
• Log P: -1.1273739
• 摩尔折射率: 80.6976 cm^3
• 极化性: 29.850588 Å^3
• 极化表面积: 74.24 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: 1
• Log P: -1.21
• LOG S: -1.62
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6