N-[(4-methylphenyl)(pyridin-4-yl)methyl]oxane-4-carboxamide

• ChemBase编号: 612350
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: N(C(=O)C1CCOCC1)C(c1ccc(cc1)C)c1ccncc1
• Canonical SMILES: Cc1ccc(cc1)C(c1ccncc1)NC(=O)C1CCOCC1
• InChI: InChI=1S/C19H22N2O2/c1-14-2-4-15(5-3-14)18(16-6-10-20-11-7-16)21-19(22)17-8-12-23-13-9-17/h2-7,10-11,17-18H,8-9,12-13H2,1H3,(H,21,22)
• InChIKey: DMRZWARPLOARRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methylphenyl)(pyridin-4-yl)methyl]oxane-4-carboxamide
• IUPAC传统名: N-[(4-methylphenyl)(pyridin-4-yl)methyl]oxane-4-carboxamide
• 别名: N-[(4-methylphenyl)(pyridin-4-yl)methyl]tetrahydro-2H-pyran-4-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 1.62
• LOG S: -1.55

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.177617
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.312571
• LogD (pH = 7.4): 2.4172926
• Log P: 2.418856
• 摩尔折射率: 89.893 cm^3
• 极化性: 34.842663 Å^3
• 极化表面积: 51.22 Å^2