2-[4-(2-ethoxypyridine-3-carbonyl)morpholin-3-yl]-N-(2-fluorophenyl)acetamide

• ChemBase编号: 463588
• 分子式: C20H22FN3O4
• 平均质量: 387.4047832
• 单一同位素质量: 387.15943442
• SMILES: C(=O)(N1C(CC(=O)Nc2c(F)cccc2)COCC1)c1c(nccc1)OCC
• Canonical SMILES: CCOc1ncccc1C(=O)N1CCOCC1CC(=O)Nc1ccccc1F
• InChI: InChI=1S/C20H22FN3O4/c1-2-28-19-15(6-5-9-22-19)20(26)24-10-11-27-13-14(24)12-18(25)23-17-8-4-3-7-16(17)21/h3-9,14H,2,10-13H2,1H3,(H,23,25)
• InChIKey: PKMLNYXOGYULBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-ethoxypyridine-3-carbonyl)morpholin-3-yl]-N-(2-fluorophenyl)acetamide
• IUPAC传统名: 2-[4-(2-ethoxypyridine-3-carbonyl)morpholin-3-yl]-N-(2-fluorophenyl)acetamide
• 别名: 2-{4-[(2-ethoxy-3-pyridinyl)carbonyl]-3-morpholinyl}-N-(2-fluorophenyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.927936
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9803675
• LogD (pH = 7.4): 1.9804136
• Log P: 1.9804265
• 摩尔折射率: 102.3206 cm^3
• 极化性: 38.180443 Å^3
• 极化表面积: 80.76 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: 1.09
• LOG S: -2.96
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 6