N-(5-acetamido-2-fluorophenyl)-3-(morpholin-4-yl)azetidine-1-carboxamide

• ChemBase编号: 598713
• 分子式: C16H21FN4O3
• 平均质量: 336.3613432
• 单一同位素质量: 336.15976877
• SMILES: N1(C(=O)Nc2cc(NC(=O)C)ccc2F)CC(N2CCOCC2)C1
• Canonical SMILES: O=C(N1CC(C1)N1CCOCC1)Nc1cc(ccc1F)NC(=O)C
• InChI: InChI=1S/C16H21FN4O3/c1-11(22)18-12-2-3-14(17)15(8-12)19-16(23)21-9-13(10-21)20-4-6-24-7-5-20/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,22)(H,19,23)
• InChIKey: CCDQSEAJTNEPEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-acetamido-2-fluorophenyl)-3-(morpholin-4-yl)azetidine-1-carboxamide
• IUPAC传统名: N-(5-acetamido-2-fluorophenyl)-3-(morpholin-4-yl)azetidine-1-carboxamide
• 别名: N-[5-(acetylamino)-2-fluorophenyl]-3-morpholin-4-ylazetidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.299058
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.10417833
• LogD (pH = 7.4): 0.38836023
• Log P: 0.39356127
• 摩尔折射率: 89.2653 cm^3
• 极化性: 32.79579 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.21
• LOG S: -2.78
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 3