N-cyclobutyl-2-(dimethylamino)-2-(3-fluorophenyl)acetamide

• ChemBase编号: 837377
• 分子式: C14H19FN2O
• 平均质量: 250.3118632
• 单一同位素质量: 250.14814146
• SMILES: C(=O)(C(c1cc(F)ccc1)N(C)C)NC1CCC1
• Canonical SMILES: CN(C(c1cccc(c1)F)C(=O)NC1CCC1)C
• InChI: InChI=1S/C14H19FN2O/c1-17(2)13(10-5-3-6-11(15)9-10)14(18)16-12-7-4-8-12/h3,5-6,9,12-13H,4,7-8H2,1-2H3,(H,16,18)
• InChIKey: VVEAQSQZDUOBEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclobutyl-2-(dimethylamino)-2-(3-fluorophenyl)acetamide
• IUPAC传统名: N-cyclobutyl-2-(dimethylamino)-2-(3-fluorophenyl)acetamide
• 别名: N-cyclobutyl-2-(dimethylamino)-2-(3-fluorophenyl)acetamide

理论计算性质

JChem

• 极化性: 26.718102 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.625111
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.65589005
• LogD (pH = 7.4): 1.9536661
• Log P: 2.0741508
• 摩尔折射率: 69.1781 cm^3

Provided by Chembridge

• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 1
• Log P: 1.98
• LOG S: -2.72