N-[(5-ethylpyridin-2-yl)methyl]-3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanamide

• ChemBase编号: 354227
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: n1nc(oc1CCc1ccc(cc1)OC)CCC(=O)NCc1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)CNC(=O)CCc1nnc(o1)CCc1ccc(cc1)OC
• InChI: InChI=1S/C22H26N4O3/c1-3-16-4-8-18(23-14-16)15-24-20(27)11-13-22-26-25-21(29-22)12-7-17-5-9-19(28-2)10-6-17/h4-6,8-10,14H,3,7,11-13,15H2,1-2H3,(H,24,27)
• InChIKey: JTTZXOMNUGMHTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.70953
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0602856
• LogD (pH = 7.4): 2.1092467
• Log P: 2.109911
• 摩尔折射率: 110.839 cm^3
• 极化性: 41.9575 Å^3
• 极化表面积: 90.14 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: 6
• 质子供体: 1
• Log P: 0.79
• LOG S: -5.11
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 8