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

• ChemBase编号: 546329
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: c1c(N2CC(CNC(=O)COc3cc(OC)ccc3)CC2)cnn(c1=O)C
• Canonical SMILES: COc1cccc(c1)OCC(=O)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C19H24N4O4/c1-22-19(25)8-15(11-21-22)23-7-6-14(12-23)10-20-18(24)13-27-17-5-3-4-16(9-17)26-2/h3-5,8-9,11,14H,6-7,10,12-13H2,1-2H3,(H,20,24)
• InChIKey: FJZORXHJHADTFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.946015
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.049170744
• LogD (pH = 7.4): 0.049171906
• Log P: 0.04917193
• 摩尔折射率: 101.9209 cm^3
• 极化性: 38.24687 Å^3
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.28
• LOG S: -3.46
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 7