N-[(4-hydroxyazepan-4-yl)methyl]-2-[4-(hydroxymethyl)phenyl]acetamide

• ChemBase编号: 464223
• 分子式: C16H24N2O3
• 平均质量: 292.37336
• 单一同位素质量: 292.17869264
• SMILES: C(=O)(NCC1(CCNCCC1)O)Cc1ccc(cc1)CO
• Canonical SMILES: OCc1ccc(cc1)CC(=O)NCC1(O)CCNCCC1
• InChI: InChI=1S/C16H24N2O3/c19-11-14-4-2-13(3-5-14)10-15(20)18-12-16(21)6-1-8-17-9-7-16/h2-5,17,19,21H,1,6-12H2,(H,18,20)
• InChIKey: GMLRRPGJPHKJSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-hydroxyazepan-4-yl)methyl]-2-[4-(hydroxymethyl)phenyl]acetamide
• IUPAC传统名: N-[(4-hydroxyazepan-4-yl)methyl]-2-[4-(hydroxymethyl)phenyl]acetamide
• 别名: N-[(4-hydroxy-4-azepanyl)methyl]-2-[4-(hydroxymethyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.255207
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -3.551779
• LogD (pH = 7.4): -2.702815
• Log P: -0.34483466
• 摩尔折射率: 81.8833 cm^3
• 极化性: 31.982616 Å^3
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: -1.0
• LOG S: -1.79
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 5