2-(dimethylamino)-2-(3-fluorophenyl)-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methylacetamide

• ChemBase编号: 415025
• 分子式: C18H27FN2O3
• 平均质量: 338.4169832
• 单一同位素质量: 338.20057095
• SMILES: C(=O)(C(c1cc(F)ccc1)N(C)C)N(CC1(CO)CCOCC1)C
• Canonical SMILES: OCC1(CCOCC1)CN(C(=O)C(c1cccc(c1)F)N(C)C)C
• InChI: InChI=1S/C18H27FN2O3/c1-20(2)16(14-5-4-6-15(19)11-14)17(23)21(3)12-18(13-22)7-9-24-10-8-18/h4-6,11,16,22H,7-10,12-13H2,1-3H3
• InChIKey: RWPWDPRHYNTMRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methylacetamide
• IUPAC传统名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methylacetamide
• 别名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 15.062605
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5585109
• LogD (pH = 7.4): 0.7738033
• Log P: 0.90671015
• 摩尔折射率: 91.7289 cm^3
• 极化性: 35.421112 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 1.37
• LOG S: -2.84
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6