3-[5-(5-acetylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]-N-(adamantan-1-ylmethyl)-N-methylpropanamide

• ChemBase编号: 318074
• 分子式: C23H29N3O3S
• 平均质量: 427.55966
• 单一同位素质量: 427.1929628
• SMILES: c1(nnc(o1)CCC(=O)N(CC12CC3CC(C2)CC(C1)C3)C)c1sc(cc1)C(=O)C
• Canonical SMILES: CN(C(=O)CCc1nnc(o1)c1ccc(s1)C(=O)C)CC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C23H29N3O3S/c1-14(27)18-3-4-19(30-18)22-25-24-20(29-22)5-6-21(28)26(2)13-23-10-15-7-16(11-23)9-17(8-15)12-23/h3-4,15-17H,5-13H2,1-2H3
• InChIKey: DQBWLFWMZREEEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(5-acetylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]-N-(adamantan-1-ylmethyl)-N-methylpropanamide
• IUPAC传统名: 3-[5-(5-acetylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]-N-(adamantan-1-ylmethyl)-N-methylpropanamide
• 别名: 3-[5-(5-acetyl-2-thienyl)-1,3,4-oxadiazol-2-yl]-N-(1-adamantylmethyl)-N-methylpropanamide

理论计算性质

Provided by Chembridge

• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0
• Log P: 2.46
• LOG S: -4.72

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.581344
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4609172
• LogD (pH = 7.4): 2.4609172
• Log P: 2.4609175
• 摩尔折射率: 126.2961 cm^3
• 极化性: 44.821953 Å^3
• 极化表面积: 76.3 Å^2