N-[2-(3-fluorophenyl)ethyl]-1-(methoxymethyl)cyclobutane-1-carboxamide

• ChemBase编号: 448791
• 分子式: C15H20FNO2
• 平均质量: 265.3232032
• 单一同位素质量: 265.14780711
• SMILES: C1(C(=O)NCCc2cc(F)ccc2)(COC)CCC1
• Canonical SMILES: COCC1(CCC1)C(=O)NCCc1cccc(c1)F
• InChI: InChI=1S/C15H20FNO2/c1-19-11-15(7-3-8-15)14(18)17-9-6-12-4-2-5-13(16)10-12/h2,4-5,10H,3,6-9,11H2,1H3,(H,17,18)
• InChIKey: FIVMOBNKGMBKLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-fluorophenyl)ethyl]-1-(methoxymethyl)cyclobutane-1-carboxamide
• IUPAC传统名: N-[2-(3-fluorophenyl)ethyl]-1-(methoxymethyl)cyclobutane-1-carboxamide
• 别名: N-[2-(3-fluorophenyl)ethyl]-1-(methoxymethyl)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.953729
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4919584
• LogD (pH = 7.4): 2.4919586
• Log P: 2.4919586
• 摩尔折射率: 71.9737 cm^3
• 极化性: 27.742691 Å^3
• 极化表面积: 38.33 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: 1
• Log P: 1.75
• LOG S: -2.63
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 6