N-[(2-fluorophenyl)methyl]-4-hydroxy-4-(hydroxymethyl)azepane-1-carboxamide

• ChemBase编号: 512548
• 分子式: C15H21FN2O3
• 平均质量: 296.3372432
• 单一同位素质量: 296.15362076
• SMILES: C(=O)(N1CCC(O)(CO)CCC1)NCc1c(F)cccc1
• Canonical SMILES: OCC1(O)CCCN(CC1)C(=O)NCc1ccccc1F
• InChI: InChI=1S/C15H21FN2O3/c16-13-5-2-1-4-12(13)10-17-14(20)18-8-3-6-15(21,11-19)7-9-18/h1-2,4-5,19,21H,3,6-11H2,(H,17,20)
• InChIKey: NVAUJPJCERSJIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-fluorophenyl)methyl]-4-hydroxy-4-(hydroxymethyl)azepane-1-carboxamide
• IUPAC传统名: N-[(2-fluorophenyl)methyl]-4-hydroxy-4-(hydroxymethyl)azepane-1-carboxamide
• 别名: N-(2-fluorobenzyl)-4-hydroxy-4-(hydroxymethyl)-1-azepanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.727032
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.24345823
• LogD (pH = 7.4): 0.24345815
• Log P: 0.24345836
• 摩尔折射率: 77.2125 cm^3
• 极化性: 29.482048 Å^3
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.35
• LOG S: -2.97
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 3