N-[2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)ethyl]-3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide

• ChemBase编号: 703134
• 分子式: C17H16FN5O4
• 平均质量: 373.3384432
• 单一同位素质量: 373.11863224
• SMILES: c1(nc(on1)CCC(=O)NCCn1[nH]c(=O)ccc1=O)c1c(F)cccc1
• Canonical SMILES: O=C(CCc1onc(n1)c1ccccc1F)NCCn1[nH]c(=O)ccc1=O
• InChI: InChI=1S/C17H16FN5O4/c18-12-4-2-1-3-11(12)17-20-15(27-22-17)7-5-13(24)19-9-10-23-16(26)8-6-14(25)21-23/h1-4,6,8H,5,7,9-10H2,(H,19,24)(H,21,25)
• InChIKey: GEECQJPXZRBKAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)ethyl]-3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide
• IUPAC传统名: N-[2-(3,6-dioxo-2H-pyridazin-1-yl)ethyl]-3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide
• 别名: N-[2-(3,6-dioxo-3,6-dihydropyridazin-1(2H)-yl)ethyl]-3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide

理论计算性质

JChem

• Acid pKa: 10.0956955
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7496438
• LogD (pH = 7.4): 0.748855
• Log P: 0.7496539
• 摩尔折射率: 103.9336 cm^3
• 极化性: 34.78769 Å^3
• 极化表面积: 117.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.84
• LOG S: -2.64
• 极化表面积: 122.88 Å^2
• 可自由旋转的化学键: 7