N-[2-(3-chlorophenyl)ethyl]-3-[5-(thiophen-3-yl)-1,3,4-oxadiazol-2-yl]propanamide

• ChemBase编号: 817242
• 分子式: C17H16ClN3O2S
• 平均质量: 361.84584
• 单一同位素质量: 361.06517545
• SMILES: c1(nnc(o1)CCC(=O)NCCc1cc(Cl)ccc1)c1cscc1
• Canonical SMILES: O=C(CCc1nnc(o1)c1cscc1)NCCc1cccc(c1)Cl
• InChI: InChI=1S/C17H16ClN3O2S/c18-14-3-1-2-12(10-14)6-8-19-15(22)4-5-16-20-21-17(23-16)13-7-9-24-11-13/h1-3,7,9-11H,4-6,8H2,(H,19,22)
• InChIKey: WIAHOXKIUUAWTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-chlorophenyl)ethyl]-3-[5-(thiophen-3-yl)-1,3,4-oxadiazol-2-yl]propanamide
• IUPAC传统名: N-[2-(3-chlorophenyl)ethyl]-3-[5-(thiophen-3-yl)-1,3,4-oxadiazol-2-yl]propanamide
• 别名: N-[2-(3-chlorophenyl)ethyl]-3-[5-(3-thienyl)-1,3,4-oxadiazol-2-yl]propanamide

理论计算性质

JChem

• Acid pKa: 14.519726
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7417376
• LogD (pH = 7.4): 2.7417376
• Log P: 2.7417376
• 摩尔折射率: 105.4163 cm^3
• 极化性: 36.299442 Å^3
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.94
• LOG S: -5.6
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 7