N-[(2-chlorophenyl)methyl]-5-methyl-N-(propan-2-yl)-1,3,4-oxadiazole-2-carboxamide

• ChemBase编号: 818005
• 分子式: C14H16ClN3O2
• 平均质量: 293.74874
• 单一同位素质量: 293.09310445
• SMILES: c1(C(=O)N(Cc2c(Cl)cccc2)C(C)C)nnc(o1)C
• Canonical SMILES: CC(N(C(=O)c1nnc(o1)C)Cc1ccccc1Cl)C
• InChI: InChI=1S/C14H16ClN3O2/c1-9(2)18(8-11-6-4-5-7-12(11)15)14(19)13-17-16-10(3)20-13/h4-7,9H,8H2,1-3H3
• InChIKey: NHDVFIFPNGTITJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chlorophenyl)methyl]-5-methyl-N-(propan-2-yl)-1,3,4-oxadiazole-2-carboxamide
• IUPAC传统名: N-[(2-chlorophenyl)methyl]-N-isopropyl-5-methyl-1,3,4-oxadiazole-2-carboxamide
• 别名: N-(2-chlorobenzyl)-N-isopropyl-5-methyl-1,3,4-oxadiazole-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8551884
• LogD (pH = 7.4): 1.8551884
• Log P: 1.8551884
• 摩尔折射率: 78.3581 cm^3
• 极化性: 28.935907 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.55
• LOG S: -2.67
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4