4-(azepan-1-yl)-N-methyl-4-oxo-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}butanamide

• ChemBase编号: 718714
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: n1c(noc1C(C)C)CN(C(=O)CCC(=O)N1CCCCCC1)C
• Canonical SMILES: O=C(N(Cc1noc(n1)C(C)C)C)CCC(=O)N1CCCCCC1
• InChI: InChI=1S/C17H28N4O3/c1-13(2)17-18-14(19-24-17)12-20(3)15(22)8-9-16(23)21-10-6-4-5-7-11-21/h13H,4-12H2,1-3H3
• InChIKey: WLUAUXPWMAPPSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(azepan-1-yl)-N-methyl-4-oxo-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}butanamide
• IUPAC传统名: 4-(azepan-1-yl)-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-4-oxobutanamide
• 别名: 4-(1-azepanyl)-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-4-oxobutanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5927604
• LogD (pH = 7.4): 1.5927606
• Log P: 1.5927606
• 摩尔折射率: 91.8927 cm^3
• 极化性: 34.722916 Å^3
• 极化表面积: 79.54 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: 5
• 质子供体: 0
• Log P: 1.21
• LOG S: -2.69
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 6