2-(cycloheptylamino)-N-[2-(4-fluorophenyl)ethyl]acetamide

• ChemBase编号: 741872
• 分子式: C17H25FN2O
• 平均质量: 292.3916032
• 单一同位素质量: 292.19509165
• SMILES: C(=O)(NCCc1ccc(F)cc1)CNC1CCCCCC1
• Canonical SMILES: O=C(CNC1CCCCCC1)NCCc1ccc(cc1)F
• InChI: InChI=1S/C17H25FN2O/c18-15-9-7-14(8-10-15)11-12-19-17(21)13-20-16-5-3-1-2-4-6-16/h7-10,16,20H,1-6,11-13H2,(H,19,21)
• InChIKey: OZTGKLISIQZCIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cycloheptylamino)-N-[2-(4-fluorophenyl)ethyl]acetamide
• IUPAC传统名: 2-(cycloheptylamino)-N-[2-(4-fluorophenyl)ethyl]acetamide
• 别名: 2-(cycloheptylamino)-N-[2-(4-fluorophenyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.113649
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.039201684
• LogD (pH = 7.4): 1.1944443
• Log P: 3.1015139
• 摩尔折射率: 82.6961 cm^3
• 极化性: 32.2395 Å^3
• 极化表面积: 41.13 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: 2
• 质子供体: 2
• Log P: 3.57
• LOG S: -4.38
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 6