N-cyclopentyl-3-{5-[(4-phenylphenyl)methyl]-1,3,4-oxadiazol-2-yl}propanamide

• ChemBase编号: 406107
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: n1nc(oc1Cc1ccc(c2ccccc2)cc1)CCC(=O)NC1CCCC1
• Canonical SMILES: O=C(NC1CCCC1)CCc1nnc(o1)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C23H25N3O2/c27-21(24-20-8-4-5-9-20)14-15-22-25-26-23(28-22)16-17-10-12-19(13-11-17)18-6-2-1-3-7-18/h1-3,6-7,10-13,20H,4-5,8-9,14-16H2,(H,24,27)
• InChIKey: UDLOIJSSNFMCKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-3-{5-[(4-phenylphenyl)methyl]-1,3,4-oxadiazol-2-yl}propanamide
• IUPAC传统名: N-cyclopentyl-3-{5-[(4-phenylphenyl)methyl]-1,3,4-oxadiazol-2-yl}propanamide
• 别名: 3-[5-(4-biphenylylmethyl)-1,3,4-oxadiazol-2-yl]-N-cyclopentylpropanamide

理论计算性质

JChem

• Acid pKa: 14.916599
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2786782
• LogD (pH = 7.4): 3.2786782
• Log P: 3.2786782
• 摩尔折射率: 109.7485 cm^3
• 极化性: 42.95469 Å^3
• 极化表面积: 68.02 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: 4
• 质子供体: 1
• Log P: 2.29
• LOG S: -6.29
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 7