2-(dimethylamino)-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2-(3-methylphenyl)-N-(propan-2-yl)acetamide

• ChemBase编号: 591267
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: C(=O)(N(Cc1nnc(o1)CC)C(C)C)C(c1cc(ccc1)C)N(C)C
• Canonical SMILES: CCc1nnc(o1)CN(C(=O)C(c1cccc(c1)C)N(C)C)C(C)C
• InChI: InChI=1S/C19H28N4O2/c1-7-16-20-21-17(25-16)12-23(13(2)3)19(24)18(22(5)6)15-10-8-9-14(4)11-15/h8-11,13,18H,7,12H2,1-6H3
• InChIKey: PQBBWEHPQRUOLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.24300085
• LogD (pH = 7.4): 1.8352491
• Log P: 2.134476
• 摩尔折射率: 100.1876 cm^3
• 极化性: 37.86094 Å^3
• 极化表面积: 62.47 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: 0
• Log P: 1.61
• LOG S: -3.08
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 7