N-[2-(3-methylpyridin-2-yl)ethyl]-3-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]propanamide

• ChemBase编号: 313591
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: n1nc(oc1CCc1ccccc1)CCC(=O)NCCc1ncccc1C
• Canonical SMILES: O=C(CCc1nnc(o1)CCc1ccccc1)NCCc1ncccc1C
• InChI: InChI=1S/C21H24N4O2/c1-16-6-5-14-22-18(16)13-15-23-19(26)10-12-21-25-24-20(27-21)11-9-17-7-3-2-4-8-17/h2-8,14H,9-13,15H2,1H3,(H,23,26)
• InChIKey: CBZMXYUTGQWXQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methylpyridin-2-yl)ethyl]-3-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]propanamide
• IUPAC传统名: N-[2-(3-methylpyridin-2-yl)ethyl]-3-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]propanamide
• 别名: N-[2-(3-methyl-2-pyridinyl)ethyl]-3-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]propanamide

理论计算性质

JChem

• Acid pKa: 14.955825
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9288495
• LogD (pH = 7.4): 2.0580778
• Log P: 2.0600264
• 摩尔折射率: 104.4742 cm^3
• 极化性: 39.433838 Å^3
• 极化表面积: 80.91 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: 5
• 质子供体: 1
• Log P: 0.36
• LOG S: -5.34
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 9