N-[1-(azepan-1-yl)-2-methylpropan-2-yl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide

• ChemBase编号: 753849
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: C(=O)(C(N1CCOCC1)c1cnccc1)NC(CN1CCCCCC1)(C)C
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)NC(CN1CCCCCC1)(C)C
• InChI: InChI=1S/C21H34N4O2/c1-21(2,17-24-10-5-3-4-6-11-24)23-20(26)19(18-8-7-9-22-16-18)25-12-14-27-15-13-25/h7-9,16,19H,3-6,10-15,17H2,1-2H3,(H,23,26)
• InChIKey: RFSTYVVWKJXQPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(azepan-1-yl)-2-methylpropan-2-yl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-[1-(azepan-1-yl)-2-methylpropan-2-yl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• 别名: N-(2-azepan-1-yl-1,1-dimethylethyl)-2-morpholin-4-yl-2-pyridin-3-ylacetamide

理论计算性质

JChem

• Acid pKa: 14.295341
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8092775
• LogD (pH = 7.4): -0.3237899
• Log P: 1.5958737
• 摩尔折射率: 107.8862 cm^3
• 极化性: 42.385616 Å^3
• 极化表面积: 57.7 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: 5
• 质子供体: 1
• Log P: 1.67
• LOG S: -2.06
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6