2-(azepan-1-yl)-N-{[1-(hydroxymethyl)cyclopentyl]methyl}acetamide

• ChemBase编号: 314863
• 分子式: C15H28N2O2
• 平均质量: 268.39502
• 单一同位素质量: 268.21507815
• SMILES: N1(CC(=O)NCC2(CO)CCCC2)CCCCCC1
• Canonical SMILES: OCC1(CCCC1)CNC(=O)CN1CCCCCC1
• InChI: InChI=1S/C15H28N2O2/c18-13-15(7-3-4-8-15)12-16-14(19)11-17-9-5-1-2-6-10-17/h18H,1-13H2,(H,16,19)
• InChIKey: PSUTYVFTQQEHMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(azepan-1-yl)-N-{[1-(hydroxymethyl)cyclopentyl]methyl}acetamide
• IUPAC传统名: 2-(azepan-1-yl)-N-{[1-(hydroxymethyl)cyclopentyl]methyl}acetamide
• 别名: 2-azepan-1-yl-N-{[1-(hydroxymethyl)cyclopentyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.013026
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3505921
• LogD (pH = 7.4): 0.41673595
• Log P: 1.1467654
• 摩尔折射率: 76.8514 cm^3
• 极化性: 30.253265 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 2
• Log P: 2.13
• LOG S: -2.98
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5