N-(2-hydroxy-2-phenylethyl)-N-(pyridin-4-ylmethyl)oxane-4-carboxamide

• ChemBase编号: 539776
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: N(C(=O)C1CCOCC1)(CC(c1ccccc1)O)Cc1ccncc1
• Canonical SMILES: OC(c1ccccc1)CN(C(=O)C1CCOCC1)Cc1ccncc1
• InChI: InChI=1S/C20H24N2O3/c23-19(17-4-2-1-3-5-17)15-22(14-16-6-10-21-11-7-16)20(24)18-8-12-25-13-9-18/h1-7,10-11,18-19,23H,8-9,12-15H2
• InChIKey: SAZXWCHMUZEUOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxy-2-phenylethyl)-N-(pyridin-4-ylmethyl)oxane-4-carboxamide
• IUPAC传统名: N-(2-hydroxy-2-phenylethyl)-N-(pyridin-4-ylmethyl)oxane-4-carboxamide
• 别名: N-(2-hydroxy-2-phenylethyl)-N-(pyridin-4-ylmethyl)tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.091884
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3294048
• LogD (pH = 7.4): 1.4373888
• Log P: 1.4390085
• 摩尔折射率: 96.0408 cm^3
• 极化性: 37.379646 Å^3
• 极化表面积: 62.66 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: 4
• 质子供体: 1
• Log P: 1.39
• LOG S: -1.57
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 6