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

• ChemBase编号: 559015
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: n1nc(oc1CCC(=O)NC(C1CC1)C1CC1)CCCc1ccccc1
• Canonical SMILES: O=C(NC(C1CC1)C1CC1)CCc1nnc(o1)CCCc1ccccc1
• InChI: InChI=1S/C21H27N3O2/c25-18(22-21(16-9-10-16)17-11-12-17)13-14-20-24-23-19(26-20)8-4-7-15-5-2-1-3-6-15/h1-3,5-6,16-17,21H,4,7-14H2,(H,22,25)
• InChIKey: SRLXZKQBCMCCFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 10
• 质子受体: 4
• 质子供体: 1
• Log P: 1.56
• LOG S: -5.49

JChem

• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• Acid pKa: 15.059288
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7868097
• LogD (pH = 7.4): 2.78681
• Log P: 2.78681
• 摩尔折射率: 100.9553 cm^3
• 极化性: 38.567337 Å^3
• 极化表面积: 68.02 Å^2