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

• ChemBase编号: 478128
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: c1c(N2CC(CNC(=O)COc3c(O)cccc3)CC2)cnn(c1=O)C
• Canonical SMILES: O=C(COc1ccccc1O)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C18H22N4O4/c1-21-18(25)8-14(10-20-21)22-7-6-13(11-22)9-19-17(24)12-26-16-5-3-2-4-15(16)23/h2-5,8,10,13,23H,6-7,9,11-12H2,1H3,(H,19,24)
• InChIKey: BAJLONHAHQEOQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.925768
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.0967395
• LogD (pH = 7.4): -0.09800596
• Log P: -0.096722126
• 摩尔折射率: 97.4386 cm^3
• 极化性: 36.346104 Å^3
• 极化表面积: 94.47 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: 5
• 质子供体: 2
• Log P: -0.46
• LOG S: -2.73
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 6