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

• ChemBase编号: 657219
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: n1c(noc1CN(C(=O)CC(c1c(C)cccc1)c1ccccc1)C)C1CC1
• Canonical SMILES: O=C(N(Cc1onc(n1)C1CC1)C)CC(c1ccccc1C)c1ccccc1
• InChI: InChI=1S/C23H25N3O2/c1-16-8-6-7-11-19(16)20(17-9-4-3-5-10-17)14-22(27)26(2)15-21-24-23(25-28-21)18-12-13-18/h3-11,18,20H,12-15H2,1-2H3
• InChIKey: MKJIKNOSKWUGGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-3-(2-methylphenyl)-3-phenylpropanamide
• IUPAC传统名: N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-3-(2-methylphenyl)-3-phenylpropanamide
• 别名: N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-N-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): 4.623519
• LogD (pH = 7.4): 4.623519
• Log P: 4.623519
• 摩尔折射率: 109.8463 cm^3
• 极化性: 41.515713 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: 3.25
• LOG S: -4.71
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 7