N-[(4-phenyloxan-4-yl)methyl]oxolane-3-carboxamide

• ChemBase编号: 608784
• 分子式: C17H23NO3
• 平均质量: 289.36942
• 单一同位素质量: 289.1677936
• SMILES: C(=O)(C1COCC1)NCC1(c2ccccc2)CCOCC1
• Canonical SMILES: O=C(C1COCC1)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C17H23NO3/c19-16(14-6-9-21-12-14)18-13-17(7-10-20-11-8-17)15-4-2-1-3-5-15/h1-5,14H,6-13H2,(H,18,19)
• InChIKey: IBKIXGXQBQTJRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-phenyloxan-4-yl)methyl]oxolane-3-carboxamide
• IUPAC传统名: N-[(4-phenyloxan-4-yl)methyl]oxolane-3-carboxamide
• 别名: N-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]tetrahydro-3-furancarboxamide

理论计算性质

JChem

• Acid pKa: 15.74148
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.259324
• LogD (pH = 7.4): 1.259324
• Log P: 1.259324
• 摩尔折射率: 81.1449 cm^3
• 极化性: 31.719461 Å^3
• 极化表面积: 47.56 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: 0.96
• LOG S: -2.14
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 4