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

• ChemBase编号: 437136
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(nc(on1)CN1CC(N(C(=O)CC1)Cc1ccccc1)CC)C(=O)NC
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)Cc1onc(n1)C(=O)NC
• InChI: InChI=1S/C19H25N5O3/c1-3-15-12-23(13-16-21-18(22-27-16)19(26)20-2)10-9-17(25)24(15)11-14-7-5-4-6-8-14/h4-8,15H,3,9-13H2,1-2H3,(H,20,26)
• InChIKey: YGPUSAIVPRBOHB-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]-N-methyl-1,2,4-oxadiazole-3-carboxamide
• IUPAC传统名: 5-[(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)methyl]-N-methyl-1,2,4-oxadiazole-3-carboxamide
• 别名: 5-[(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)methyl]-N-methyl-1,2,4-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.636045
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0220486
• LogD (pH = 7.4): 1.4446692
• Log P: 1.4538875
• 摩尔折射率: 102.1658 cm^3
• 极化性: 38.336254 Å^3
• 极化表面积: 91.57 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: 1.81
• LOG S: -3.45
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 6