2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-4-yl)-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}acetamide

• ChemBase编号: 378684
• 分子式: C18H15FN4O4
• 平均质量: 370.3345032
• 单一同位素质量: 370.1077332
• SMILES: c1(c(=O)[nH][nH]c(=O)c1)CC(=O)NCc1c(Oc2c(F)cccc2)nccc1
• Canonical SMILES: O=C(Cc1cc(=O)[nH][nH]c1=O)NCc1cccnc1Oc1ccccc1F
• InChI: InChI=1S/C18H15FN4O4/c19-13-5-1-2-6-14(13)27-18-11(4-3-7-20-18)10-21-15(24)8-12-9-16(25)22-23-17(12)26/h1-7,9H,8,10H2,(H,21,24)(H,22,25)(H,23,26)
• InChIKey: VHMVCRPSVYIZOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-4-yl)-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(3,6-dioxo-1,2-dihydropyridazin-4-yl)-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}acetamide
• 别名: 2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-4-yl)-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}acetamide

理论计算性质

JChem

• Log P: 0.46689758
• 摩尔折射率: 93.2202 cm^3
• 极化性: 35.092403 Å^3
• 极化表面积: 109.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 9.57312
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.4668104
• LogD (pH = 7.4): 0.46432376

Provided by Chembridge

• Log P: 0.46
• LOG S: -2.29
• 极化表面积: 116.94 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 3