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

• ChemBase编号: 664084
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: n1nc(oc1Cc1cc(ccc1)C)CCC(=O)N(CCc1ccccc1)C
• Canonical SMILES: Cc1cccc(c1)Cc1nnc(o1)CCC(=O)N(CCc1ccccc1)C
• InChI: InChI=1S/C22H25N3O2/c1-17-7-6-10-19(15-17)16-21-24-23-20(27-21)11-12-22(26)25(2)14-13-18-8-4-3-5-9-18/h3-10,15H,11-14,16H2,1-2H3
• InChIKey: NRPADJYFHKOQSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0269828
• LogD (pH = 7.4): 3.0269828
• Log P: 3.0269828
• 摩尔折射率: 107.5046 cm^3
• 极化性: 40.40309 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.8
• LOG S: -5.29
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 8