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

• ChemBase编号: 464275
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: c1c(N2CC(CNC(=O)c3c(cc(cc3)OC)O)CC2)cnn(c1=O)C
• Canonical SMILES: COc1ccc(c(c1)O)C(=O)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C18H22N4O4/c1-21-17(24)7-13(10-20-21)22-6-5-12(11-22)9-19-18(25)15-4-3-14(26-2)8-16(15)23/h3-4,7-8,10,12,23H,5-6,9,11H2,1-2H3,(H,19,25)
• InChIKey: OIVQMLUFRMZMGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.108235
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.73181576
• LogD (pH = 7.4): 0.6558741
• Log P: 0.7328775
• 摩尔折射率: 98.6102 cm^3
• 极化性: 36.13569 Å^3
• 极化表面积: 94.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.95
• LOG S: -2.04
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 5