N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-(methoxymethyl)cyclobutane-1-carboxamide

• ChemBase编号: 321840
• 分子式: C16H23NO3
• 平均质量: 277.35872
• 单一同位素质量: 277.1677936
• SMILES: C(=O)(C1(COC)CCC1)N[C@@H](Cc1ccccc1)CO
• Canonical SMILES: COCC1(CCC1)C(=O)N[C@@H](Cc1ccccc1)CO
• InChI: InChI=1S/C16H23NO3/c1-20-12-16(8-5-9-16)15(19)17-14(11-18)10-13-6-3-2-4-7-13/h2-4,6-7,14,18H,5,8-12H2,1H3,(H,17,19)/t14-/m0/s1
• InChIKey: CAYITRBFTKMPGP-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-(methoxymethyl)cyclobutane-1-carboxamide
• IUPAC传统名: N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-(methoxymethyl)cyclobutane-1-carboxamide
• 别名: N-[(1S)-1-benzyl-2-hydroxyethyl]-1-(methoxymethyl)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.969008
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7189215
• LogD (pH = 7.4): 1.7189217
• Log P: 1.7189217
• 摩尔折射率: 77.7198 cm^3
• 极化性: 30.534258 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.09
• LOG S: -2.15
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 7