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

• ChemBase编号: 767158
• 分子式: C14H19NO3
• 平均质量: 249.30556
• 单一同位素质量: 249.13649347
• SMILES: C(=O)(NCC1(COC1)C)C(c1ccccc1)OC
• Canonical SMILES: COC(c1ccccc1)C(=O)NCC1(C)COC1
• InChI: InChI=1S/C14H19NO3/c1-14(9-18-10-14)8-15-13(16)12(17-2)11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3,(H,15,16)
• InChIKey: LVULIKYBCVRHJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.159283
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1781609
• LogD (pH = 7.4): 1.1781609
• Log P: 1.1781609
• 摩尔折射率: 68.3555 cm^3
• 极化性: 26.921846 Å^3
• 极化表面积: 47.56 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: 1
• Log P: 0.95
• LOG S: -1.83
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 5