5-(4-{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 591054
• 分子式: C20H22FN5O3
• 平均质量: 399.4187832
• 单一同位素质量: 399.17066781
• SMILES: c1(nc(c(o1)C)CN1CCN(c2cc(=O)[nH]nc2)CC1)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)c1oc(c(n1)CN1CCN(CC1)c1cn[nH]c(=O)c1)C
• InChI: InChI=1S/C20H22FN5O3/c1-13-18(23-20(29-13)16-4-3-15(28-2)10-17(16)21)12-25-5-7-26(8-6-25)14-9-19(27)24-22-11-14/h3-4,9-11H,5-8,12H2,1-2H3,(H,24,27)
• InChIKey: PACLUBMXINULAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(4-{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)-2H-pyridazin-3-one
• 别名: 5-(4-{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)pyridazin-3(2H)-one

理论计算性质

JChem

• 极化性: 40.05641 Å^3
• 极化表面积: 83.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.379513
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.18405688
• LogD (pH = 7.4): 1.0745217
• Log P: 1.1829686
• 摩尔折射率: 117.4359 cm^3

Provided by Chembridge

• 极化表面积: 87.49 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.66