3-[5-(5-acetylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]-N-{spiro[2.5]octan-1-ylmethyl}propanamide

• ChemBase编号: 337324
• 分子式: C20H25N3O3S
• 平均质量: 387.4958
• 单一同位素质量: 387.16166268
• SMILES: c1(nnc(o1)CCC(=O)NCC1C2(C1)CCCCC2)c1sc(cc1)C(=O)C
• Canonical SMILES: O=C(CCc1nnc(o1)c1ccc(s1)C(=O)C)NCC1CC21CCCCC2
• InChI: InChI=1S/C20H25N3O3S/c1-13(24)15-5-6-16(27-15)19-23-22-18(26-19)8-7-17(25)21-12-14-11-20(14)9-3-2-4-10-20/h5-6,14H,2-4,7-12H2,1H3,(H,21,25)
• InChIKey: VYFWVMAZJOIAAJ-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-{spiro[2.5]octan-1-ylmethyl}propanamide
• IUPAC传统名: 3-[5-(5-acetylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]-N-{spiro[2.5]octan-1-ylmethyl}propanamide
• 别名: 3-[5-(5-acetyl-2-thienyl)-1,3,4-oxadiazol-2-yl]-N-(spiro[2.5]oct-1-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.47027
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0489752
• LogD (pH = 7.4): 2.0489752
• Log P: 2.0489752
• 摩尔折射率: 114.1814 cm^3
• 极化性: 40.035812 Å^3
• 极化表面积: 85.09 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: 5
• 质子供体: 1
• Log P: 1.87
• LOG S: -5.52
• 极化表面积: 85.09 Å^2
• 可自由旋转的化学键: 7