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

• ChemBase编号: 471330
• 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)N(Cc1ccncc1)CC
• Canonical SMILES: CCN(C(=O)CCc1nnc(o1)CCc1ccc(cc1)OC)Cc1ccncc1
• InChI: InChI=1S/C22H26N4O3/c1-3-26(16-18-12-14-23-15-13-18)22(27)11-10-21-25-24-20(29-21)9-6-17-4-7-19(28-2)8-5-17/h4-5,7-8,12-15H,3,6,9-11,16H2,1-2H3
• InChIKey: YXYFRNSKDKWKBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5413291
• LogD (pH = 7.4): 1.6493136
• Log P: 1.6509331
• 摩尔折射率: 111.3643 cm^3
• 极化性: 42.032696 Å^3
• 极化表面积: 81.35 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: 0
• Log P: 0.3
• LOG S: -3.58
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 8