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

• ChemBase编号: 533419
• 分子式: C21H23N3O4
• 平均质量: 381.42502
• 单一同位素质量: 381.16885623
• SMILES: c1(nnc(o1)CCC(=O)NCc1ccc(cc1)OC)C(c1ccccc1)OC
• Canonical SMILES: COC(c1ccccc1)c1nnc(o1)CCC(=O)NCc1ccc(cc1)OC
• InChI: InChI=1S/C21H23N3O4/c1-26-17-10-8-15(9-11-17)14-22-18(25)12-13-19-23-24-21(28-19)20(27-2)16-6-4-3-5-7-16/h3-11,20H,12-14H2,1-2H3,(H,22,25)
• InChIKey: LCPNSJVKRAUZIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.747466
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7715209
• LogD (pH = 7.4): 1.7715209
• Log P: 1.771521
• 摩尔折射率: 105.3643 cm^3
• 极化性: 40.09214 Å^3
• 极化表面积: 86.48 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: 6
• 质子供体: 1
• Log P: 0.16
• LOG S: -4.32
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 7