2-[ethyl(oxan-4-ylmethyl)amino]-N-[(2-fluorophenyl)methyl]acetamide

• ChemBase编号: 765709
• 分子式: C17H25FN2O2
• 平均质量: 308.3910032
• 单一同位素质量: 308.19000627
• SMILES: C(=O)(NCc1c(F)cccc1)CN(CC1CCOCC1)CC
• Canonical SMILES: CCN(CC(=O)NCc1ccccc1F)CC1CCOCC1
• InChI: InChI=1S/C17H25FN2O2/c1-2-20(12-14-7-9-22-10-8-14)13-17(21)19-11-15-5-3-4-6-16(15)18/h3-6,14H,2,7-13H2,1H3,(H,19,21)
• InChIKey: YBTZMXCPSKHGKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.824211
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2437773
• LogD (pH = 7.4): 0.48081073
• Log P: 1.730656
• 摩尔折射率: 85.6627 cm^3
• 极化性: 32.942272 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.28
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7