1-[4-(dimethylamino)azepan-1-yl]-3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one

• ChemBase编号: 461503
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: c1(nc(on1)CCC(=O)N1CCC(N(C)C)CCC1)c1occc1
• Canonical SMILES: CN(C1CCCN(CC1)C(=O)CCc1onc(n1)c1ccco1)C
• InChI: InChI=1S/C17H24N4O3/c1-20(2)13-5-3-10-21(11-9-13)16(22)8-7-15-18-17(19-24-15)14-6-4-12-23-14/h4,6,12-13H,3,5,7-11H2,1-2H3
• InChIKey: LPXOYOCXHPFIIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(dimethylamino)azepan-1-yl]-3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one
• IUPAC传统名: 1-[4-(dimethylamino)azepan-1-yl]-3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one
• 别名: 1-{3-[3-(2-furyl)-1,2,4-oxadiazol-5-yl]propanoyl}-N,N-dimethyl-4-azepanamine

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): -2.1577885
• LogD (pH = 7.4): -0.97689664
• Log P: 1.3967793
• 摩尔折射率: 101.5214 cm^3
• 极化性: 34.885273 Å^3
• 极化表面积: 75.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4

Provided by Chembridge

• 质子供体: 0
• Log P: 1.49
• LOG S: -2.9
• 极化表面积: 75.61 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6