N-[3-({ethyl[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]carbamoyl}amino)-4-fluorophenyl]acetamide

• ChemBase编号: 748288
• 分子式: C16H20FN5O3
• 平均质量: 349.3601032
• 单一同位素质量: 349.15501775
• SMILES: C(=O)(Nc1cc(NC(=O)C)ccc1F)N(Cc1nnc(o1)CC)CC
• Canonical SMILES: CCN(C(=O)Nc1cc(ccc1F)NC(=O)C)Cc1nnc(o1)CC
• InChI: InChI=1S/C16H20FN5O3/c1-4-14-20-21-15(25-14)9-22(5-2)16(24)19-13-8-11(18-10(3)23)6-7-12(13)17/h6-8H,4-5,9H2,1-3H3,(H,18,23)(H,19,24)
• InChIKey: HVGFKPYKFOBYJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-({ethyl[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]carbamoyl}amino)-4-fluorophenyl]acetamide
• IUPAC传统名: N-[3-({ethyl[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]carbamoyl}amino)-4-fluorophenyl]acetamide
• 别名: N-{3-[({ethyl[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]amino}carbonyl)amino]-4-fluorophenyl}acetamide

理论计算性质

JChem

• Acid pKa: 11.2790365
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6646622
• LogD (pH = 7.4): 0.6646084
• Log P: 0.6646629
• 摩尔折射率: 93.1519 cm^3
• 极化性: 33.033363 Å^3
• 极化表面积: 100.36 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: 1.45
• LOG S: -2.99
• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 6