N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-(2-methylphenyl)-3-phenylpropanamide

• ChemBase编号: 828604
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: c1(nnc(o1)C)CN(C(=O)CC(c1c(C)cccc1)c1ccccc1)C
• Canonical SMILES: Cc1nnc(o1)CN(C(=O)CC(c1ccccc1C)c1ccccc1)C
• InChI: InChI=1S/C21H23N3O2/c1-15-9-7-8-12-18(15)19(17-10-5-4-6-11-17)13-21(25)24(3)14-20-23-22-16(2)26-20/h4-12,19H,13-14H2,1-3H3
• InChIKey: ZPJGJBAGPAWMEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5323608
• LogD (pH = 7.4): 2.5323608
• Log P: 2.5323608
• 摩尔折射率: 102.5729 cm^3
• 极化性: 38.561863 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.52
• LOG S: -3.89
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 6