5-[(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)methyl]-1,2,4-oxadiazole-3-carboxamide

• ChemBase编号: 845019
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c1(nc(on1)CN1CC(N(C(=O)CC1)Cc1ccccc1)CC)C(=O)N
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)Cc1onc(n1)C(=O)N
• InChI: InChI=1S/C18H23N5O3/c1-2-14-11-22(12-15-20-18(17(19)25)21-26-15)9-8-16(24)23(14)10-13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3,(H2,19,25)
• InChIKey: GPSOGCFDODATJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)methyl]-1,2,4-oxadiazole-3-carboxamide
• IUPAC传统名: 5-[(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)methyl]-1,2,4-oxadiazole-3-carboxamide
• 别名: 5-[(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)methyl]-1,2,4-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.1834
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7860938
• LogD (pH = 7.4): 1.2090678
• Log P: 1.2183006
• 摩尔折射率: 97.2691 cm^3
• 极化性: 36.50291 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: 1.47
• LOG S: -3.06
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 6