N-[(4-methyloxan-4-yl)methyl]-2-oxo-2-phenylacetamide

• ChemBase编号: 750543
• 分子式: C15H19NO3
• 平均质量: 261.31626
• 单一同位素质量: 261.13649347
• SMILES: C(=O)(C(=O)c1ccccc1)NCC1(CCOCC1)C
• Canonical SMILES: O=C(C(=O)c1ccccc1)NCC1(C)CCOCC1
• InChI: InChI=1S/C15H19NO3/c1-15(7-9-19-10-8-15)11-16-14(18)13(17)12-5-3-2-4-6-12/h2-6H,7-11H2,1H3,(H,16,18)
• InChIKey: CTNHUMFWXKBOHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methyloxan-4-yl)methyl]-2-oxo-2-phenylacetamide
• IUPAC传统名: N-[(4-methyloxan-4-yl)methyl]-2-oxo-2-phenylacetamide
• 别名: N-[(4-methyltetrahydro-2H-pyran-4-yl)methyl]-2-oxo-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 13.121127
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7070086
• LogD (pH = 7.4): 1.7070079
• Log P: 1.7070086
• 摩尔折射率: 72.6662 cm^3
• 极化性: 28.124472 Å^3
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.61
• LOG S: -2.48
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 4