3-[5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]-1-(4-phenylazepan-1-yl)propan-1-one

• ChemBase编号: 376908
• 分子式: C22H25N3O2S
• 平均质量: 395.5178
• 单一同位素质量: 395.16674806
• SMILES: c1(nnc(o1)CCC(=O)N1CCC(c2ccccc2)CCC1)c1sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)c1nnc(o1)CCC(=O)N1CCCC(CC1)c1ccccc1
• InChI: InChI=1S/C22H25N3O2S/c1-16-9-10-19(28-16)22-24-23-20(27-22)11-12-21(26)25-14-5-8-18(13-15-25)17-6-3-2-4-7-17/h2-4,6-7,9-10,18H,5,8,11-15H2,1H3
• InChIKey: HZRKYUKPGYTBJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]-1-(4-phenylazepan-1-yl)propan-1-one
• IUPAC传统名: 3-[5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]-1-(4-phenylazepan-1-yl)propan-1-one
• 别名: 1-{3-[5-(5-methyl-2-thienyl)-1,3,4-oxadiazol-2-yl]propanoyl}-4-phenylazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7065592
• LogD (pH = 7.4): 3.7065594
• Log P: 3.7065594
• 摩尔折射率: 122.3676 cm^3
• 极化性: 42.800934 Å^3
• 极化表面积: 59.23 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: 2.87
• LOG S: -5.97
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5