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

• ChemBase编号: 620101
• 分子式: C19H18ClN3O2
• 平均质量: 355.81812
• 单一同位素质量: 355.10875451
• SMILES: n1c(onc1CC)CNC(=O)c1c(Cc2ccc(Cl)cc2)cccc1
• Canonical SMILES: CCc1noc(n1)CNC(=O)c1ccccc1Cc1ccc(cc1)Cl
• InChI: InChI=1S/C19H18ClN3O2/c1-2-17-22-18(25-23-17)12-21-19(24)16-6-4-3-5-14(16)11-13-7-9-15(20)10-8-13/h3-10H,2,11-12H2,1H3,(H,21,24)
• InChIKey: AHKBFQCDGOIFLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.666381
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.5014744
• LogD (pH = 7.4): 4.5014744
• Log P: 4.5014744
• 摩尔折射率: 98.3821 cm^3
• 极化性: 36.544224 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: 3.42
• LOG S: -4.71
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 6