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

• ChemBase编号: 467786
• 分子式: C20H22N4O2S
• 平均质量: 382.47928
• 单一同位素质量: 382.14634696
• SMILES: c1(nnc(o1)CCC(=O)N1CCN(c2ccccc2)CCC1)c1cscc1
• Canonical SMILES: O=C(N1CCCN(CC1)c1ccccc1)CCc1nnc(o1)c1ccsc1
• InChI: InChI=1S/C20H22N4O2S/c25-19(8-7-18-21-22-20(26-18)16-9-14-27-15-16)24-11-4-10-23(12-13-24)17-5-2-1-3-6-17/h1-3,5-6,9,14-15H,4,7-8,10-13H2
• InChIKey: BSUTVZHZYPTDQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.062861
• LogD (pH = 7.4): 2.1452754
• Log P: 2.1464343
• 摩尔折射率: 117.5546 cm^3
• 极化性: 40.345158 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: 0.9
• LOG S: -4.67
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5