5-[2-(3,4-dimethylphenoxy)ethyl]pyridine-3-carboxamide

• ChemBase编号: 749746
• 分子式: C16H18N2O2
• 平均质量: 270.32632
• 单一同位素质量: 270.13682783
• SMILES: c1(C(=O)N)cc(cnc1)CCOc1cc(c(cc1)C)C
• Canonical SMILES: NC(=O)c1cncc(c1)CCOc1ccc(c(c1)C)C
• InChI: InChI=1S/C16H18N2O2/c1-11-3-4-15(7-12(11)2)20-6-5-13-8-14(16(17)19)10-18-9-13/h3-4,7-10H,5-6H2,1-2H3,(H2,17,19)
• InChIKey: SLQYHZAVKHEULQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(3,4-dimethylphenoxy)ethyl]pyridine-3-carboxamide
• IUPAC传统名: 5-[2-(3,4-dimethylphenoxy)ethyl]pyridine-3-carboxamide
• 别名: 5-[2-(3,4-dimethylphenoxy)ethyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.417963
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.477705
• LogD (pH = 7.4): 2.4883816
• Log P: 2.4885194
• 摩尔折射率: 78.8927 cm^3
• 极化性: 29.665367 Å^3
• 极化表面积: 65.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.61
• LOG S: -3.4
• 极化表面积: 65.21 Å^2
• 可自由旋转的化学键: 5