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

• ChemBase编号: 650486
• 分子式: C19H21N3O2S
• 平均质量: 355.45394
• 单一同位素质量: 355.13544793
• SMILES: n1nc(oc1Cc1cc(ccc1)C)CCC(=O)N(Cc1sccc1)C
• Canonical SMILES: Cc1cccc(c1)Cc1nnc(o1)CCC(=O)N(Cc1cccs1)C
• InChI: InChI=1S/C19H21N3O2S/c1-14-5-3-6-15(11-14)12-18-21-20-17(24-18)8-9-19(23)22(2)13-16-7-4-10-25-16/h3-7,10-11H,8-9,12-13H2,1-2H3
• InChIKey: PRWIGLVRHKMSME-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-(thiophen-2-ylmethyl)propanamide
• IUPAC传统名: N-methyl-3-{5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-(thiophen-2-ylmethyl)propanamide
• 别名: N-methyl-3-[5-(3-methylbenzyl)-1,3,4-oxadiazol-2-yl]-N-(2-thienylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.651203
• LogD (pH = 7.4): 2.651203
• Log P: 2.651203
• 摩尔折射率: 99.6395 cm^3
• 极化性: 37.227287 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.58
• LOG S: -4.78
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 7