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

• ChemBase编号: 466821
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1c(N2CC(CNC(=O)COc3ccccc3)CC2)cnn(c1=O)C
• Canonical SMILES: O=C(COc1ccccc1)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C18H22N4O3/c1-21-18(24)9-15(11-20-21)22-8-7-14(12-22)10-19-17(23)13-25-16-5-3-2-4-6-16/h2-6,9,11,14H,7-8,10,12-13H2,1H3,(H,19,23)
• InChIKey: CGASAELPEAKMDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 95.4577 cm^3
• 极化性: 35.70897 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
• Acid pKa: 15.096125
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.206842
• LogD (pH = 7.4): 0.20684317
• Log P: 0.2068432

Provided by Chembridge

• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 0.49
• LOG S: -2.12