N-ethyl-6-[4-(2-methoxyethoxy)phenyl]pyridine-3-carboxamide

• ChemBase编号: 331969
• 分子式: C17H20N2O3
• 平均质量: 300.3523
• 单一同位素质量: 300.14739251
• SMILES: c1(C(=O)NCC)cnc(c2ccc(cc2)OCCOC)cc1
• Canonical SMILES: COCCOc1ccc(cc1)c1ccc(cn1)C(=O)NCC
• InChI: InChI=1S/C17H20N2O3/c1-3-18-17(20)14-6-9-16(19-12-14)13-4-7-15(8-5-13)22-11-10-21-2/h4-9,12H,3,10-11H2,1-2H3,(H,18,20)
• InChIKey: IXIDMFVMRYSVET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-6-[4-(2-methoxyethoxy)phenyl]pyridine-3-carboxamide
• IUPAC传统名: N-ethyl-6-[4-(2-methoxyethoxy)phenyl]pyridine-3-carboxamide
• 别名: N-ethyl-6-[4-(2-methoxyethoxy)phenyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.995083
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.013388
• LogD (pH = 7.4): 2.0151045
• Log P: 2.0151267
• 摩尔折射率: 84.8957 cm^3
• 极化性: 33.78634 Å^3
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.81
• LOG S: -2.94
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 7