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

• ChemBase编号: 316775
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: C12(C(C1)CNC(=O)CCc1nnc(o1)CCCc1ccccc1)CCCCC2
• Canonical SMILES: O=C(CCc1nnc(o1)CCCc1ccccc1)NCC1CC21CCCCC2
• InChI: InChI=1S/C23H31N3O2/c27-20(24-17-19-16-23(19)14-5-2-6-15-23)12-13-22-26-25-21(28-22)11-7-10-18-8-3-1-4-9-18/h1,3-4,8-9,19H,2,5-7,10-17H2,(H,24,27)
• InChIKey: ZLWFKMCCKRFUHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(3-phenylpropyl)-1,3,4-oxadiazol-2-yl]-N-{spiro[2.5]octan-1-ylmethyl}propanamide
• IUPAC传统名: 3-[5-(3-phenylpropyl)-1,3,4-oxadiazol-2-yl]-N-{spiro[2.5]octan-1-ylmethyl}propanamide
• 别名: 3-[5-(3-phenylpropyl)-1,3,4-oxadiazol-2-yl]-N-(spiro[2.5]oct-1-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.330229
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4035118
• LogD (pH = 7.4): 3.403512
• Log P: 3.403512
• 摩尔折射率: 110.3676 cm^3
• 极化性: 42.248173 Å^3
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.8
• LOG S: -6.49
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 9