N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-2,2-dimethyloxane-4-carboxamide

• ChemBase编号: 535609
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: n1(c2c(CNC(=O)C3CC(OCC3)(C)C)cccn2)cncc1
• Canonical SMILES: O=C(C1CCOC(C1)(C)C)NCc1cccnc1n1cncc1
• InChI: InChI=1S/C17H22N4O2/c1-17(2)10-13(5-9-23-17)16(22)20-11-14-4-3-6-19-15(14)21-8-7-18-12-21/h3-4,6-8,12-13H,5,9-11H2,1-2H3,(H,20,22)
• InChIKey: MOOZEAFSCKOAHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-2,2-dimethyloxane-4-carboxamide
• IUPAC传统名: N-{[2-(imidazol-1-yl)pyridin-3-yl]methyl}-2,2-dimethyloxane-4-carboxamide
• 别名: N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-2,2-dimethyltetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.329829
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7249472
• LogD (pH = 7.4): 1.1520976
• Log P: 1.1759679
• 摩尔折射率: 97.8879 cm^3
• 极化性: 33.59686 Å^3
• 极化表面积: 69.04 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: 4
• 质子供体: 1
• Log P: 0.21
• LOG S: -2.98
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 4