3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}propanamide

• ChemBase编号: 506183
• 分子式: C18H21FN6O2
• 平均质量: 372.3967432
• 单一同位素质量: 372.17100216
• SMILES: c1(nc(on1)CCC(=O)N(Cc1n(cnn1)C(C)C)C)c1c(F)cccc1
• Canonical SMILES: O=C(N(Cc1nncn1C(C)C)C)CCc1onc(n1)c1ccccc1F
• InChI: InChI=1S/C18H21FN6O2/c1-12(2)25-11-20-22-15(25)10-24(3)17(26)9-8-16-21-18(23-27-16)13-6-4-5-7-14(13)19/h4-7,11-12H,8-10H2,1-3H3
• InChIKey: CMVBJMVIZZRBOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}propanamide
• IUPAC传统名: 3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-N-methylpropanamide
• 别名: 3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N-methylpropanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5989575
• LogD (pH = 7.4): 1.5990683
• Log P: 1.5990697
• 摩尔折射率: 110.4259 cm^3
• 极化性: 36.84391 Å^3
• 极化表面积: 89.94 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: 0
• Log P: -0.1
• LOG S: -3.13
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 7