1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-[5-(thiophen-3-yl)-1,3,4-oxadiazol-2-yl]propan-1-one

• ChemBase编号: 838996
• 分子式: C21H24N4O2S
• 平均质量: 396.50586
• 单一同位素质量: 396.16199703
• SMILES: c1(nnc(o1)CCC(=O)N1CCN(c2c(c(ccc2)C)C)CC1)c1cscc1
• Canonical SMILES: O=C(N1CCN(CC1)c1cccc(c1C)C)CCc1nnc(o1)c1cscc1
• InChI: InChI=1S/C21H24N4O2S/c1-15-4-3-5-18(16(15)2)24-9-11-25(12-10-24)20(26)7-6-19-22-23-21(27-19)17-8-13-28-14-17/h3-5,8,13-14H,6-7,9-12H2,1-2H3
• InChIKey: XGCQQOCLOIMQNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-[5-(thiophen-3-yl)-1,3,4-oxadiazol-2-yl]propan-1-one
• IUPAC传统名: 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-[5-(thiophen-3-yl)-1,3,4-oxadiazol-2-yl]propan-1-one
• 别名: 1-(2,3-dimethylphenyl)-4-{3-[5-(3-thienyl)-1,3,4-oxadiazol-2-yl]propanoyl}piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.104965
• LogD (pH = 7.4): 3.1132112
• Log P: 3.1133173
• 摩尔折射率: 122.7716 cm^3
• 极化性: 42.031033 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.28
• LOG S: -5.57
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5