2-cyclopentyl-N-[(3-methyloxetan-3-yl)methyl]-2-phenylacetamide

• ChemBase编号: 602143
• 分子式: C18H25NO2
• 平均质量: 287.3966
• 单一同位素质量: 287.18852905
• SMILES: C(=O)(NCC1(COC1)C)C(c1ccccc1)C1CCCC1
• Canonical SMILES: O=C(C(c1ccccc1)C1CCCC1)NCC1(C)COC1
• InChI: InChI=1S/C18H25NO2/c1-18(12-21-13-18)11-19-17(20)16(15-9-5-6-10-15)14-7-3-2-4-8-14/h2-4,7-8,15-16H,5-6,9-13H2,1H3,(H,19,20)
• InChIKey: AFRPUHNODWWWSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-N-[(3-methyloxetan-3-yl)methyl]-2-phenylacetamide
• IUPAC传统名: 2-cyclopentyl-N-[(3-methyloxetan-3-yl)methyl]-2-phenylacetamide
• 别名: 2-cyclopentyl-N-[(3-methyloxetan-3-yl)methyl]-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 15.876678
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9501774
• LogD (pH = 7.4): 2.9501784
• Log P: 2.9501784
• 摩尔折射率: 83.39 cm^3
• 极化性: 32.868996 Å^3
• 极化表面积: 38.33 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: 1
• Log P: 2.49
• LOG S: -3.42
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 5