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

• ChemBase编号: 381450
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: n1c(noc1C)CN(C(=O)C(c1cc(ccc1)C)N(C)C)CC
• Canonical SMILES: CCN(C(=O)C(c1cccc(c1)C)N(C)C)Cc1noc(n1)C
• InChI: InChI=1S/C17H24N4O2/c1-6-21(11-15-18-13(3)23-19-15)17(22)16(20(4)5)14-9-7-8-12(2)10-14/h7-10,16H,6,11H2,1-5H3
• InChIKey: SCQCLWAOVZXBPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(3-methylphenyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(3-methylphenyl)acetamide
• 别名: 2-(dimethylamino)-N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-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): 0.4627677
• LogD (pH = 7.4): 2.0581012
• Log P: 2.3575873
• 摩尔折射率: 91.0161 cm^3
• 极化性: 34.182266 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: 2.38
• LOG S: -3.54
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6