N-ethyl-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]-N-(pyridin-4-ylmethyl)propanamide

• ChemBase编号: 356562
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: n1nc(oc1CCC(=O)N(Cc1ccncc1)CC)CCCCc1ccccc1
• Canonical SMILES: CCN(C(=O)CCc1nnc(o1)CCCCc1ccccc1)Cc1ccncc1
• InChI: InChI=1S/C23H28N4O2/c1-2-27(18-20-14-16-24-17-15-20)23(28)13-12-22-26-25-21(29-22)11-7-6-10-19-8-4-3-5-9-19/h3-5,8-9,14-17H,2,6-7,10-13,18H2,1H3
• InChIKey: PZIZWFBNPVRMRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]-N-(pyridin-4-ylmethyl)propanamide
• IUPAC传统名: N-ethyl-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]-N-(pyridin-4-ylmethyl)propanamide
• 别名: N-ethyl-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]-N-(4-pyridinylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5881379
• LogD (pH = 7.4): 2.6961222
• Log P: 2.6977417
• 摩尔折射率: 114.1031 cm^3
• 极化性: 43.18952 Å^3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.44
• LOG S: -4.7
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 10