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

• ChemBase编号: 743148
• 分子式: C16H23FN2O2
• 平均质量: 294.3644232
• 单一同位素质量: 294.17435621
• SMILES: C(=O)(NCCc1ccc(F)cc1)CNCC1OCCCC1
• Canonical SMILES: O=C(NCCc1ccc(cc1)F)CNCC1CCCCO1
• InChI: InChI=1S/C16H23FN2O2/c17-14-6-4-13(5-7-14)8-9-19-16(20)12-18-11-15-3-1-2-10-21-15/h4-7,15,18H,1-3,8-12H2,(H,19,20)
• InChIKey: KKUVPFJBZUFBGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 0.6633017
• Log P: 1.7208322
• 摩尔折射率: 79.9366 cm^3
• 极化性: 31.10767 Å^3
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.945484
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0308673

Provided by Chembridge

• Log P: 2.12
• LOG S: -3.16
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 2