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

• ChemBase编号: 710395
• 分子式: C14H23NO2
• 平均质量: 237.33792
• 单一同位素质量: 237.17287898
• SMILES: C(=O)(NCC1(CO)CCCC1)CC1C=CCC1
• Canonical SMILES: OCC1(CCCC1)CNC(=O)CC1C=CCC1
• InChI: InChI=1S/C14H23NO2/c16-11-14(7-3-4-8-14)10-15-13(17)9-12-5-1-2-6-12/h1,5,12,16H,2-4,6-11H2,(H,15,17)
• InChIKey: HFJDLQFURFFQNB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.031977
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.4559449
• LogD (pH = 7.4): 1.4559454
• Log P: 1.4559454
• 摩尔折射率: 68.9723 cm^3
• 极化性: 26.642754 Å^3
• 极化表面积: 49.33 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: 2
• 质子供体: 2
• Log P: 1.45
• LOG S: -2.17
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5