2-(benzyloxy)-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methylacetamide

• ChemBase编号: 513600
• 分子式: C17H25NO4
• 平均质量: 307.3847
• 单一同位素质量: 307.17835829
• SMILES: C(=O)(N(CC1(CO)CCOCC1)C)COCc1ccccc1
• Canonical SMILES: OCC1(CCOCC1)CN(C(=O)COCc1ccccc1)C
• InChI: InChI=1S/C17H25NO4/c1-18(13-17(14-19)7-9-21-10-8-17)16(20)12-22-11-15-5-3-2-4-6-15/h2-6,19H,7-14H2,1H3
• InChIKey: JYDJYUBNPATOFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(benzyloxy)-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methylacetamide
• IUPAC传统名: 2-(benzyloxy)-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methylacetamide
• 别名: 2-(benzyloxy)-N-{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 15.062597
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.48643193
• LogD (pH = 7.4): 0.4864319
• Log P: 0.48643193
• 摩尔折射率: 84.7916 cm^3
• 极化性: 33.074158 Å^3
• 极化表面积: 59.0 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: 4
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.22
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7