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

• ChemBase编号: 540005
• 分子式: C22H29N3O2S
• 平均质量: 399.54956
• 单一同位素质量: 399.19804818
• SMILES: C12(C(NC(=O)CCc3oc(nn3)c3cscc3)(C)C)CC3CC(C1)CC(C2)C3
• Canonical SMILES: O=C(NC(C12CC3CC(C2)CC(C1)C3)(C)C)CCc1nnc(o1)c1cscc1
• InChI: InChI=1S/C22H29N3O2S/c1-21(2,22-10-14-7-15(11-22)9-16(8-14)12-22)23-18(26)3-4-19-24-25-20(27-19)17-5-6-28-13-17/h5-6,13-16H,3-4,7-12H2,1-2H3,(H,23,26)
• InChIKey: QWEYBNOKCUWCHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.232913
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2475998
• LogD (pH = 7.4): 3.2475998
• Log P: 3.2476
• 摩尔折射率: 120.4854 cm^3
• 极化性: 42.883484 Å^3
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.12
• LOG S: -6.16
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 6