3-[(2-fluorophenyl)formamido]-N-methyl-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]propanamide

• ChemBase编号: 630025
• 分子式: C20H19FN4O3
• 平均质量: 382.3882632
• 单一同位素质量: 382.14411871
• SMILES: n1c(noc1c1ccccc1)CN(C(=O)CCNC(=O)c1c(F)cccc1)C
• Canonical SMILES: O=C(N(Cc1noc(n1)c1ccccc1)C)CCNC(=O)c1ccccc1F
• InChI: InChI=1S/C20H19FN4O3/c1-25(13-17-23-20(28-24-17)14-7-3-2-4-8-14)18(26)11-12-22-19(27)15-9-5-6-10-16(15)21/h2-10H,11-13H2,1H3,(H,22,27)
• InChIKey: ZWVNXVUUTZRSQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-fluorophenyl)formamido]-N-methyl-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]propanamide
• IUPAC传统名: 3-[(2-fluorophenyl)formamido]-N-methyl-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]propanamide
• 别名: 2-fluoro-N-(3-{methyl[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]amino}-3-oxopropyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.259924
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5956538
• LogD (pH = 7.4): 2.5956533
• Log P: 2.5956538
• 摩尔折射率: 112.4901 cm^3
• 极化性: 38.265774 Å^3
• 极化表面积: 88.33 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: 5
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.5
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 7