N-(4-chloro-3-methylphenyl)-2-{[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl](propan-2-yl)amino}acetamide

• ChemBase编号: 599720
• 分子式: C17H23ClN4O2
• 平均质量: 350.84312
• 单一同位素质量: 350.15095368
• SMILES: c1(nnc(o1)CC)CN(CC(=O)Nc1cc(c(cc1)Cl)C)C(C)C
• Canonical SMILES: CCc1nnc(o1)CN(C(C)C)CC(=O)Nc1ccc(c(c1)C)Cl
• InChI: InChI=1S/C17H23ClN4O2/c1-5-16-20-21-17(24-16)10-22(11(2)3)9-15(23)19-13-6-7-14(18)12(4)8-13/h6-8,11H,5,9-10H2,1-4H3,(H,19,23)
• InChIKey: MHFVWRDFSCGYPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-chloro-3-methylphenyl)-2-{[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl](propan-2-yl)amino}acetamide
• IUPAC传统名: N-(4-chloro-3-methylphenyl)-2-{[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl](isopropyl)amino}acetamide
• 别名: N-(4-chloro-3-methylphenyl)-2-[[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl](isopropyl)amino]acetamide

理论计算性质

JChem

• Acid pKa: 13.465812
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2774074
• LogD (pH = 7.4): 2.5901027
• Log P: 2.5959835
• 摩尔折射率: 97.2962 cm^3
• 极化性: 36.064957 Å^3
• 极化表面积: 71.26 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: 5
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.84
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7