N-[(2-fluorophenyl)methyl]-N-(2-hydroxyethyl)-1-(methoxymethyl)cyclobutane-1-carboxamide

• ChemBase编号: 693449
• 分子式: C16H22FNO3
• 平均质量: 295.3491832
• 单一同位素质量: 295.15837179
• SMILES: C(=O)(C1(COC)CCC1)N(Cc1c(F)cccc1)CCO
• Canonical SMILES: OCCN(C(=O)C1(COC)CCC1)Cc1ccccc1F
• InChI: InChI=1S/C16H22FNO3/c1-21-12-16(7-4-8-16)15(20)18(9-10-19)11-13-5-2-3-6-14(13)17/h2-3,5-6,19H,4,7-12H2,1H3
• InChIKey: SDUNUKFNDVHSLV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.57354
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7368712
• LogD (pH = 7.4): 1.7368714
• Log P: 1.7368714
• 摩尔折射率: 78.4077 cm^3
• 极化性: 30.226183 Å^3
• 极化表面积: 49.77 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: 1.48
• LOG S: -2.62
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7