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

• ChemBase编号: 826755
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: C(=O)(c1c(nccc1)NC)N(Cc1ccc(cc1)C)CCOC
• Canonical SMILES: COCCN(C(=O)c1cccnc1NC)Cc1ccc(cc1)C
• InChI: InChI=1S/C18H23N3O2/c1-14-6-8-15(9-7-14)13-21(11-12-23-3)18(22)16-5-4-10-20-17(16)19-2/h4-10H,11-13H2,1-3H3,(H,19,20)
• InChIKey: USRBHOBHBKPDRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.854507
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7455602
• LogD (pH = 7.4): 2.9581323
• Log P: 2.9617205
• 摩尔折射率: 93.9775 cm^3
• 极化性: 34.658184 Å^3
• 极化表面积: 54.46 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: 1
• Log P: 2.91
• LOG S: -3.97
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7