N-[(4-ethylphenyl)methyl]-N-(2-methoxyethyl)pyridine-3-carboxamide

• ChemBase编号: 531140
• 分子式: C18H22N2O2
• 平均质量: 298.37948
• 单一同位素质量: 298.16812795
• SMILES: C(=O)(N(Cc1ccc(cc1)CC)CCOC)c1cnccc1
• Canonical SMILES: COCCN(C(=O)c1cccnc1)Cc1ccc(cc1)CC
• InChI: InChI=1S/C18H22N2O2/c1-3-15-6-8-16(9-7-15)14-20(11-12-22-2)18(21)17-5-4-10-19-13-17/h4-10,13H,3,11-12,14H2,1-2H3
• InChIKey: MJDWDFBPBCMYRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethylphenyl)methyl]-N-(2-methoxyethyl)pyridine-3-carboxamide
• IUPAC传统名: N-[(4-ethylphenyl)methyl]-N-(2-methoxyethyl)pyridine-3-carboxamide
• 别名: N-(4-ethylbenzyl)-N-(2-methoxyethyl)nicotinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6841419
• LogD (pH = 7.4): 2.6889913
• Log P: 2.6890535
• 摩尔折射率: 88.0712 cm^3
• 极化性: 33.517735 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 2.88
• LOG S: -3.84
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7