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

• ChemBase编号: 534837
• 分子式: C18H28FN3O2
• 平均质量: 337.4322232
• 单一同位素质量: 337.21655537
• SMILES: c1(C(C(=O)NCC2(N(C)C)CCOCC2)N(C)C)c(F)cccc1
• Canonical SMILES: CN(C(c1ccccc1F)C(=O)NCC1(CCOCC1)N(C)C)C
• InChI: InChI=1S/C18H28FN3O2/c1-21(2)16(14-7-5-6-8-15(14)19)17(23)20-13-18(22(3)4)9-11-24-12-10-18/h5-8,16H,9-13H2,1-4H3,(H,20,23)
• InChIKey: PWHDUSMZNNUCME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.498523
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9928484
• LogD (pH = 7.4): -0.6714527
• Log P: 1.0676169
• 摩尔折射率: 93.7501 cm^3
• 极化性: 36.30696 Å^3
• 极化表面积: 44.81 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: 1.34
• LOG S: -2.81
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6