N-(2-hydroxy-1-phenylethyl)-1-(methoxymethyl)cyclobutane-1-carboxamide

• ChemBase编号: 381127
• 分子式: C15H21NO3
• 平均质量: 263.33214
• 单一同位素质量: 263.15214354
• SMILES: C(=O)(C1(COC)CCC1)NC(c1ccccc1)CO
• Canonical SMILES: OCC(c1ccccc1)NC(=O)C1(CCC1)COC
• InChI: InChI=1S/C15H21NO3/c1-19-11-15(8-5-9-15)14(18)16-13(10-17)12-6-3-2-4-7-12/h2-4,6-7,13,17H,5,8-11H2,1H3,(H,16,18)
• InChIKey: VNYMJULDQXEUMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxy-1-phenylethyl)-1-(methoxymethyl)cyclobutane-1-carboxamide
• IUPAC传统名: N-(2-hydroxy-1-phenylethyl)-1-(methoxymethyl)cyclobutane-1-carboxamide
• 别名: N-(2-hydroxy-1-phenylethyl)-1-(methoxymethyl)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.412767
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4302604
• LogD (pH = 7.4): 1.4302601
• Log P: 1.4302604
• 摩尔折射率: 72.9648 cm^3
• 极化性: 28.691732 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.72
• LOG S: -1.74
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6