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

• ChemBase编号: 438390
• 分子式: C19H18ClN3O2
• 平均质量: 355.81812
• 单一同位素质量: 355.10875451
• SMILES: n1c(noc1C)CNC(=O)CC(c1c(Cl)cccc1)c1ccccc1
• Canonical SMILES: Cc1onc(n1)CNC(=O)CC(c1ccccc1Cl)c1ccccc1
• InChI: InChI=1S/C19H18ClN3O2/c1-13-22-18(23-25-13)12-21-19(24)11-16(14-7-3-2-4-8-14)15-9-5-6-10-17(15)20/h2-10,16H,11-12H2,1H3,(H,21,24)
• InChIKey: JDCCKJGGPRFBPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.275264
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.737116
• LogD (pH = 7.4): 3.7371109
• Log P: 3.737116
• 摩尔折射率: 97.314 cm^3
• 极化性: 36.836926 Å^3
• 极化表面积: 68.02 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: 1
• Log P: 2.91
• LOG S: -4.28
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 6