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

• ChemBase编号: 747557
• 分子式: C19H25FN4O2
• 平均质量: 360.4258032
• 单一同位素质量: 360.19615428
• SMILES: n1c(onc1CCNC(=O)C(c1cc(F)ccc1)N(C)C)C1CCCC1
• Canonical SMILES: CN(C(c1cccc(c1)F)C(=O)NCCc1noc(n1)C1CCCC1)C
• InChI: InChI=1S/C19H25FN4O2/c1-24(2)17(14-8-5-9-15(20)12-14)18(25)21-11-10-16-22-19(26-23-16)13-6-3-4-7-13/h5,8-9,12-13,17H,3-4,6-7,10-11H2,1-2H3,(H,21,25)
• InChIKey: OAGDZTSMXSGFON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.293059
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7462126
• LogD (pH = 7.4): 3.0452352
• Log P: 3.1658359
• 摩尔折射率: 97.8466 cm^3
• 极化性: 36.907314 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: 2.41
• LOG S: -3.89
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7