2-(2H-1,3-benzodioxol-5-yloxy)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}acetamide

• ChemBase编号: 512960
• 分子式: C19H22N4O5
• 平均质量: 386.40178
• 单一同位素质量: 386.15901982
• SMILES: c1c(N2CC(CNC(=O)COc3cc4c(OCO4)cc3)CC2)cnn(c1=O)C
• Canonical SMILES: O=C(COc1ccc2c(c1)OCO2)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C19H22N4O5/c1-22-19(25)6-14(9-21-22)23-5-4-13(10-23)8-20-18(24)11-26-15-2-3-16-17(7-15)28-12-27-16/h2-3,6-7,9,13H,4-5,8,10-12H2,1H3,(H,20,24)
• InChIKey: OZKACRWTAHTAFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yloxy)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yloxy)-N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}acetamide
• 别名: 2-(1,3-benzodioxol-5-yloxy)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.674318
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.16992453
• LogD (pH = 7.4): -0.16992337
• Log P: -0.16992334
• 摩尔折射率: 101.2246 cm^3
• 极化性: 38.24228 Å^3
• 极化表面积: 92.7 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: 6
• 质子供体: 1
• Log P: 0.36
• LOG S: -2.33
• 极化表面积: 94.92 Å^2
• 可自由旋转的化学键: 6