2-[(cyclohexylmethyl)amino]-N-[(2-fluorophenyl)methyl]acetamide

• ChemBase编号: 351262
• 分子式: C16H23FN2O
• 平均质量: 278.3650232
• 单一同位素质量: 278.17944159
• SMILES: c1(CNC(=O)CNCC2CCCCC2)c(F)cccc1
• Canonical SMILES: O=C(NCc1ccccc1F)CNCC1CCCCC1
• InChI: InChI=1S/C16H23FN2O/c17-15-9-5-4-8-14(15)11-19-16(20)12-18-10-13-6-2-1-3-7-13/h4-5,8-9,13,18H,1-3,6-7,10-12H2,(H,19,20)
• InChIKey: RRMMWNDGJAVUEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(cyclohexylmethyl)amino]-N-[(2-fluorophenyl)methyl]acetamide
• IUPAC传统名: 2-[(cyclohexylmethyl)amino]-N-[(2-fluorophenyl)methyl]acetamide
• 别名: 2-[(cyclohexylmethyl)amino]-N-(2-fluorobenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.871422
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.43857095
• LogD (pH = 7.4): 0.8555694
• Log P: 2.6832967
• 摩尔折射率: 78.0709 cm^3
• 极化性: 30.397278 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: 3.41
• LOG S: -4.14
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 6