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

• ChemBase编号: 388881
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: n1nc(oc1Cc1cc(ccc1)C)CCC(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)CCc1nnc(o1)Cc1cccc(c1)C
• InChI: InChI=1S/C21H23N3O3/c1-15-4-3-5-17(12-15)13-21-24-23-20(27-21)11-10-19(25)22-14-16-6-8-18(26-2)9-7-16/h3-9,12H,10-11,13-14H2,1-2H3,(H,22,25)
• InChIKey: MHBNBHDHKOICDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 39.23879 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 14.809406
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3569741
• LogD (pH = 7.4): 2.3569744
• Log P: 2.3569744
• 摩尔折射率: 104.3161 cm^3

Provided by Chembridge

• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: 1.37
• LOG S: -4.95