N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-2-(morpholin-4-yl)-2-oxoacetamide

• ChemBase编号: 699368
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: C(=O)(C(=O)NCc1c(N(Cc2ccccc2)C)nccc1)N1CCOCC1
• Canonical SMILES: CN(c1ncccc1CNC(=O)C(=O)N1CCOCC1)Cc1ccccc1
• InChI: InChI=1S/C20H24N4O3/c1-23(15-16-6-3-2-4-7-16)18-17(8-5-9-21-18)14-22-19(25)20(26)24-10-12-27-13-11-24/h2-9H,10-15H2,1H3,(H,22,25)
• InChIKey: XAJSPVGBEOWOEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-2-(morpholin-4-yl)-2-oxoacetamide
• IUPAC传统名: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-2-(morpholin-4-yl)-2-oxoacetamide
• 别名: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-2-morpholin-4-yl-2-oxoacetamide

理论计算性质

JChem

• Acid pKa: 12.427761
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.820139
• LogD (pH = 7.4): 1.4849839
• Log P: 1.5086662
• 摩尔折射率: 103.658 cm^3
• 极化性: 39.12268 Å^3
• 极化表面积: 74.77 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: 4
• 质子供体: 1
• Log P: 0.75
• LOG S: -2.53
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6