2-(dimethylamino)-2-(4-fluorophenyl)-N-methyl-N-[2-(oxan-4-yl)ethyl]acetamide

• ChemBase编号: 404160
• 分子式: C18H27FN2O2
• 平均质量: 322.4175832
• 单一同位素质量: 322.20565633
• SMILES: C(=O)(C(c1ccc(cc1)F)N(C)C)N(CCC1CCOCC1)C
• Canonical SMILES: CN(C(=O)C(c1ccc(cc1)F)N(C)C)CCC1CCOCC1
• InChI: InChI=1S/C18H27FN2O2/c1-20(2)17(15-4-6-16(19)7-5-15)18(22)21(3)11-8-14-9-12-23-13-10-14/h4-7,14,17H,8-13H2,1-3H3
• InChIKey: VFRXKNCEKHEJMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-methyl-N-[2-(oxan-4-yl)ethyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-methyl-N-[2-(oxan-4-yl)ethyl]acetamide
• 别名: 2-(dimethylamino)-2-(4-fluorophenyl)-N-methyl-N-[2-(tetrahydro-2H-pyran-4-yl)ethyl]acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.60838926
• LogD (pH = 7.4): 2.0123954
• Log P: 2.1760955
• 摩尔折射率: 90.2341 cm^3
• 极化性: 34.778393 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 1.97
• LOG S: -3.23
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6