N-(2-methylpropyl)-2-(morpholin-4-yl)-N-(pyridin-2-ylmethyl)-2-(pyridin-3-yl)acetamide

• ChemBase编号: 755041
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: C(=O)(N(Cc1ncccc1)CC(C)C)C(N1CCOCC1)c1cnccc1
• Canonical SMILES: CC(CN(C(=O)C(c1cccnc1)N1CCOCC1)Cc1ccccn1)C
• InChI: InChI=1S/C21H28N4O2/c1-17(2)15-25(16-19-7-3-4-9-23-19)21(26)20(18-6-5-8-22-14-18)24-10-12-27-13-11-24/h3-9,14,17,20H,10-13,15-16H2,1-2H3
• InChIKey: ALPCXJBFANIFDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methylpropyl)-2-(morpholin-4-yl)-N-(pyridin-2-ylmethyl)-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-(2-methylpropyl)-2-(morpholin-4-yl)-N-(pyridin-2-ylmethyl)-2-(pyridin-3-yl)acetamide
• 别名: N-isobutyl-2-(4-morpholinyl)-2-(3-pyridinyl)-N-(2-pyridinylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5186434
• LogD (pH = 7.4): 1.6396807
• Log P: 1.6413946
• 摩尔折射率: 104.6415 cm^3
• 极化性: 41.072525 Å^3
• 极化表面积: 58.56 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: 5
• 质子供体: 0
• Log P: 0.79
• LOG S: -1.26
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 7