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

• ChemBase编号: 543071
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: n1c(noc1CCNC(=O)C(c1ccc(cc1)C)N(C)C)C(C)C
• Canonical SMILES: CN(C(c1ccc(cc1)C)C(=O)NCCc1onc(n1)C(C)C)C
• InChI: InChI=1S/C18H26N4O2/c1-12(2)17-20-15(24-21-17)10-11-19-18(23)16(22(4)5)14-8-6-13(3)7-9-14/h6-9,12,16H,10-11H2,1-5H3,(H,19,23)
• InChIKey: KPVALHGLUHHDFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.0388565
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2700486
• LogD (pH = 7.4): 2.8574016
• Log P: 3.148628
• 摩尔折射率: 95.2716 cm^3
• 极化性: 36.021385 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: 2.2
• LOG S: -3.49
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7