N-(3-hydroxy-2,2-dimethylpropyl)-3-[5-(3-phenylpropyl)-1,3,4-oxadiazol-2-yl]propanamide

• ChemBase编号: 392293
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: n1nc(oc1CCC(=O)NCC(CO)(C)C)CCCc1ccccc1
• Canonical SMILES: OCC(CNC(=O)CCc1nnc(o1)CCCc1ccccc1)(C)C
• InChI: InChI=1S/C19H27N3O3/c1-19(2,14-23)13-20-16(24)11-12-18-22-21-17(25-18)10-6-9-15-7-4-3-5-8-15/h3-5,7-8,23H,6,9-14H2,1-2H3,(H,20,24)
• InChIKey: RCCWZRKAIWXBEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxy-2,2-dimethylpropyl)-3-[5-(3-phenylpropyl)-1,3,4-oxadiazol-2-yl]propanamide
• IUPAC传统名: N-(3-hydroxy-2,2-dimethylpropyl)-3-[5-(3-phenylpropyl)-1,3,4-oxadiazol-2-yl]propanamide
• 别名: N-(3-hydroxy-2,2-dimethylpropyl)-3-[5-(3-phenylpropyl)-1,3,4-oxadiazol-2-yl]propanamide

理论计算性质

JChem

• Acid pKa: 14.818333
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.507421
• LogD (pH = 7.4): 1.5074213
• Log P: 1.5074213
• 摩尔折射率: 97.3181 cm^3
• 极化性: 36.972095 Å^3
• 极化表面积: 88.25 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: 2
• Log P: 0.57
• LOG S: -4.12
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 10