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

• ChemBase编号: 445348
• 分子式: C20H29N3O3S
• 平均质量: 391.52756
• 单一同位素质量: 391.1929628
• SMILES: n1nc(oc1CCC1CCCCC1)CCC(=O)N(Cc1sccc1)CCO
• Canonical SMILES: OCCN(C(=O)CCc1nnc(o1)CCC1CCCCC1)Cc1cccs1
• InChI: InChI=1S/C20H29N3O3S/c24-13-12-23(15-17-7-4-14-27-17)20(25)11-10-19-22-21-18(26-19)9-8-16-5-2-1-3-6-16/h4,7,14,16,24H,1-3,5-6,8-13,15H2
• InChIKey: ODALNEBOQALUEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2-cyclohexylethyl)-1,3,4-oxadiazol-2-yl]-N-(2-hydroxyethyl)-N-(thiophen-2-ylmethyl)propanamide
• IUPAC传统名: 3-[5-(2-cyclohexylethyl)-1,3,4-oxadiazol-2-yl]-N-(2-hydroxyethyl)-N-(thiophen-2-ylmethyl)propanamide
• 别名: 3-[5-(2-cyclohexylethyl)-1,3,4-oxadiazol-2-yl]-N-(2-hydroxyethyl)-N-(2-thienylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.573526
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.360012
• LogD (pH = 7.4): 2.360012
• Log P: 2.360012
• 摩尔折射率: 106.547 cm^3
• 极化性: 40.528 Å^3
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.44
• LOG S: -4.44
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 10