1-(1-{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)-1,4-diazepan-5-one

• ChemBase编号: 546119
• 分子式: C17H23N5O2S
• 平均质量: 361.46182
• 单一同位素质量: 361.157246
• SMILES: c1(nc(on1)CN1CCC(N2CCC(=O)NCC2)CC1)c1sccc1
• Canonical SMILES: O=C1NCCN(CC1)C1CCN(CC1)Cc1onc(n1)c1cccs1
• InChI: InChI=1S/C17H23N5O2S/c23-15-5-9-22(10-6-18-15)13-3-7-21(8-4-13)12-16-19-17(20-24-16)14-2-1-11-25-14/h1-2,11,13H,3-10,12H2,(H,18,23)
• InChIKey: PAFUSQOMAOWIRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)-1,4-diazepan-5-one
• IUPAC传统名: 1-(1-{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)-1,4-diazepan-5-one
• 别名: 1-(1-{[3-(2-thienyl)-1,2,4-oxadiazol-5-yl]methyl}-4-piperidinyl)-1,4-diazepan-5-one

理论计算性质

Provided by Chembridge

• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 1
• Log P: 0.58
• LOG S: -0.4

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.139669
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6915858
• LogD (pH = 7.4): -0.93199927
• Log P: 0.90624493
• 摩尔折射率: 107.8298 cm^3
• 极化性: 37.48191 Å^3
• 极化表面积: 74.5 Å^2