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

• ChemBase编号: 789404
• 分子式: C19H25FN4O2
• 平均质量: 360.4258032
• 单一同位素质量: 360.19615428
• SMILES: n1c(noc1CNC(=O)C(c1cc(F)ccc1)N(C)C)C1CCCCC1
• Canonical SMILES: CN(C(c1cccc(c1)F)C(=O)NCc1onc(n1)C1CCCCC1)C
• InChI: InChI=1S/C19H25FN4O2/c1-24(2)17(14-9-6-10-15(20)11-14)19(25)21-12-16-22-18(23-26-16)13-7-4-3-5-8-13/h6,9-11,13,17H,3-5,7-8,12H2,1-2H3,(H,21,25)
• InChIKey: GJVCSGKBZSEOPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.795595
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9762188
• LogD (pH = 7.4): 3.2747967
• Log P: 3.395295
• 摩尔折射率: 97.7482 cm^3
• 极化性: 36.906116 Å^3
• 极化表面积: 71.26 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: 1
• Log P: 3.2
• LOG S: -4.56
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6