3-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)-N-(thiophen-3-ylmethyl)propanamide

• ChemBase编号: 748953
• 分子式: C16H21N3O2S
• 平均质量: 319.42184
• 单一同位素质量: 319.13544793
• SMILES: n1c(oc(n1)CCC(=O)NCc1cscc1)C1CCCCC1
• Canonical SMILES: O=C(NCc1cscc1)CCc1nnc(o1)C1CCCCC1
• InChI: InChI=1S/C16H21N3O2S/c20-14(17-10-12-8-9-22-11-12)6-7-15-18-19-16(21-15)13-4-2-1-3-5-13/h8-9,11,13H,1-7,10H2,(H,17,20)
• InChIKey: FTQTVGSIMWGPQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.840815
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0608284
• LogD (pH = 7.4): 2.0608284
• Log P: 2.0608284
• 摩尔折射率: 86.3978 cm^3
• 极化性: 32.539093 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: 1.61
• LOG S: -4.66
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 6