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

• ChemBase编号: 400997
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: c1(nnc(o1)CCC(=O)NC12CC3CC(C1)CC(C2)C3)c1cscc1
• Canonical SMILES: O=C(NC12CC3CC(C2)CC(C1)C3)CCc1nnc(o1)c1cscc1
• InChI: InChI=1S/C19H23N3O2S/c23-16(1-2-17-21-22-18(24-17)15-3-4-25-11-15)20-19-8-12-5-13(9-19)7-14(6-12)10-19/h3-4,11-14H,1-2,5-10H2,(H,20,23)
• InChIKey: QWBJZNHRYAPNRB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.072588
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2159648
• LogD (pH = 7.4): 2.215965
• Log P: 2.215965
• 摩尔折射率: 106.8607 cm^3
• 极化性: 37.37153 Å^3
• 极化表面积: 68.02 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: 1
• Log P: 1.79
• LOG S: -5.5
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 5