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

• ChemBase编号: 558639
• 分子式: C24H27N3O2
• 平均质量: 389.49008
• 单一同位素质量: 389.21032712
• SMILES: n1c(onc1CCN(C(=O)CC(c1c(C)cccc1)c1ccccc1)C)C1CC1
• Canonical SMILES: O=C(N(CCc1noc(n1)C1CC1)C)CC(c1ccccc1C)c1ccccc1
• InChI: InChI=1S/C24H27N3O2/c1-17-8-6-7-11-20(17)21(18-9-4-3-5-10-18)16-23(28)27(2)15-14-22-25-24(29-26-22)19-12-13-19/h3-11,19,21H,12-16H2,1-2H3
• InChIKey: BNHYICXMCDJPHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methyl-3-(2-methylphenyl)-3-phenylpropanamide
• IUPAC传统名: N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methyl-3-(2-methylphenyl)-3-phenylpropanamide
• 别名: N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-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): 4.814299
• LogD (pH = 7.4): 4.814299
• Log P: 4.814299
• 摩尔折射率: 114.5457 cm^3
• 极化性: 43.359253 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: 3.42
• LOG S: -4.96
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 8