N'-(2-fluoro-5-methylphenyl)-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]butanediamide

• ChemBase编号: 375526
• 分子式: C15H17FN4O3
• 平均质量: 320.3188832
• 单一同位素质量: 320.12846864
• SMILES: n1nc(oc1CNC(=O)CCC(=O)Nc1c(ccc(c1)C)F)C
• Canonical SMILES: O=C(NCc1nnc(o1)C)CCC(=O)Nc1cc(C)ccc1F
• InChI: InChI=1S/C15H17FN4O3/c1-9-3-4-11(16)12(7-9)18-14(22)6-5-13(21)17-8-15-20-19-10(2)23-15/h3-4,7H,5-6,8H2,1-2H3,(H,17,21)(H,18,22)
• InChIKey: DHXKENWVIXPXEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(2-fluoro-5-methylphenyl)-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]butanediamide
• IUPAC传统名: N'-(2-fluoro-5-methylphenyl)-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]succinamide
• 别名: N-(2-fluoro-5-methylphenyl)-N'-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]succinamide

理论计算性质

JChem

• Acid pKa: 11.619703
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.010819383
• LogD (pH = 7.4): 0.010795761
• Log P: 0.010819732
• 摩尔折射率: 83.0967 cm^3
• 极化性: 29.99031 Å^3
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.73
• LOG S: -2.22
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 6