2-(dimethylamino)-2-(3-fluorophenyl)-N-[(3-methyloxetan-3-yl)methyl]acetamide

• ChemBase编号: 684427
• 分子式: C15H21FN2O2
• 平均质量: 280.3378432
• 单一同位素质量: 280.15870614
• SMILES: c1(C(C(=O)NCC2(COC2)C)N(C)C)cc(F)ccc1
• Canonical SMILES: CN(C(c1cccc(c1)F)C(=O)NCC1(C)COC1)C
• InChI: InChI=1S/C15H21FN2O2/c1-15(9-20-10-15)8-17-14(19)13(18(2)3)11-5-4-6-12(16)7-11/h4-7,13H,8-10H2,1-3H3,(H,17,19)
• InChIKey: MLJWBAGGKIBUTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-[(3-methyloxetan-3-yl)methyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-[(3-methyloxetan-3-yl)methyl]acetamide
• 别名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-[(3-methyl-3-oxetanyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.688346
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.032180693
• LogD (pH = 7.4): 1.2658961
• Log P: 1.3864828
• 摩尔折射率: 75.5475 cm^3
• 极化性: 29.268354 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.24
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5