5-({4-[(4-fluorophenyl)methyl]-5-oxo-3-(propan-2-yl)-1,4-diazepan-1-yl}methyl)-1,2,4-oxadiazole-3-carboxamide

• ChemBase编号: 620908
• 分子式: C19H24FN5O3
• 平均质量: 389.4239632
• 单一同位素质量: 389.18631787
• SMILES: c1(nc(on1)CN1CC(N(C(=O)CC1)Cc1ccc(F)cc1)C(C)C)C(=O)N
• Canonical SMILES: Fc1ccc(cc1)CN1C(=O)CCN(CC1C(C)C)Cc1onc(n1)C(=O)N
• InChI: InChI=1S/C19H24FN5O3/c1-12(2)15-10-24(11-16-22-19(18(21)27)23-28-16)8-7-17(26)25(15)9-13-3-5-14(20)6-4-13/h3-6,12,15H,7-11H2,1-2H3,(H2,21,27)
• InChIKey: IIXYWRYWZVJTAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({4-[(4-fluorophenyl)methyl]-5-oxo-3-(propan-2-yl)-1,4-diazepan-1-yl}methyl)-1,2,4-oxadiazole-3-carboxamide
• IUPAC传统名: 5-({4-[(4-fluorophenyl)methyl]-3-isopropyl-5-oxo-1,4-diazepan-1-yl}methyl)-1,2,4-oxadiazole-3-carboxamide
• 别名: 5-{[4-(4-fluorobenzyl)-3-isopropyl-5-oxo-1,4-diazepan-1-yl]methyl}-1,2,4-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.183401
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1798128
• LogD (pH = 7.4): 1.7317247
• Log P: 1.746172
• 摩尔折射率: 101.9571 cm^3
• 极化性: 38.06905 Å^3
• 极化表面积: 105.56 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: 6
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.64
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 6