N-ethyl-3-fluoro-2-methoxy-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]benzamide

• ChemBase编号: 642352
• 分子式: C16H20FN3O3
• 平均质量: 321.3467032
• 单一同位素质量: 321.14886974
• SMILES: c1(C(=O)N(Cc2nc(on2)CCC)CC)c(c(F)ccc1)OC
• Canonical SMILES: CCCc1onc(n1)CN(C(=O)c1cccc(c1OC)F)CC
• InChI: InChI=1S/C16H20FN3O3/c1-4-7-14-18-13(19-23-14)10-20(5-2)16(21)11-8-6-9-12(17)15(11)22-3/h6,8-9H,4-5,7,10H2,1-3H3
• InChIKey: TVKQGMRHHOIHPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3-fluoro-2-methoxy-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]benzamide
• IUPAC传统名: N-ethyl-3-fluoro-2-methoxy-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]benzamide
• 别名: N-ethyl-3-fluoro-2-methoxy-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8165894
• LogD (pH = 7.4): 2.8165894
• Log P: 2.8165894
• 摩尔折射率: 84.766 cm^3
• 极化性: 31.119493 Å^3
• 极化表面积: 68.46 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: 0
• Log P: 2.21
• LOG S: -3.43
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 7