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

• ChemBase编号: 355673
• 分子式: C26H26N4O2
• 平均质量: 426.51024
• 单一同位素质量: 426.20557609
• SMILES: n1nc(oc1Cc1ccc(c2ccccc2)cc1)CCC(=O)N(CCc1ncccc1)C
• Canonical SMILES: O=C(N(CCc1ccccn1)C)CCc1nnc(o1)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C26H26N4O2/c1-30(18-16-23-9-5-6-17-27-23)26(31)15-14-24-28-29-25(32-24)19-20-10-12-22(13-11-20)21-7-3-2-4-8-21/h2-13,17H,14-16,18-19H2,1H3
• InChIKey: OHEQKFDSJHMHON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9289644
• LogD (pH = 7.4): 2.9723532
• Log P: 2.9729378
• 摩尔折射率: 124.8649 cm^3
• 极化性: 48.700706 Å^3
• 极化表面积: 72.12 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: 0
• Log P: 1.69
• LOG S: -6.09
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 9