N-(2-methoxyethyl)-6-methyl-N-[(4-methylphenyl)methyl]pyridine-2-carboxamide

• ChemBase编号: 347102
• 分子式: C18H22N2O2
• 平均质量: 298.37948
• 单一同位素质量: 298.16812795
• SMILES: C(=O)(c1nc(ccc1)C)N(Cc1ccc(cc1)C)CCOC
• Canonical SMILES: COCCN(C(=O)c1cccc(n1)C)Cc1ccc(cc1)C
• InChI: InChI=1S/C18H22N2O2/c1-14-7-9-16(10-8-14)13-20(11-12-22-3)18(21)17-6-4-5-15(2)19-17/h4-10H,11-13H2,1-3H3
• InChIKey: PAIXUQWAHHAJDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-6-methyl-N-[(4-methylphenyl)methyl]pyridine-2-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-6-methyl-N-[(4-methylphenyl)methyl]pyridine-2-carboxamide
• 别名: N-(2-methoxyethyl)-6-methyl-N-(4-methylbenzyl)pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.76162
• LogD (pH = 7.4): 2.7617042
• Log P: 2.7617054
• 摩尔折射率: 87.6897 cm^3
• 极化性: 33.44667 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.85
• LOG S: -3.81
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6