N-(3-acetamido-4-fluorophenyl)-4-(2-methoxyacetyl)-1,4-diazepane-1-carboxamide

• ChemBase编号: 598334
• 分子式: C17H23FN4O4
• 平均质量: 366.3873232
• 单一同位素质量: 366.17033346
• SMILES: C(=O)(N1CCN(C(=O)COC)CCC1)Nc1cc(NC(=O)C)c(cc1)F
• Canonical SMILES: COCC(=O)N1CCCN(CC1)C(=O)Nc1ccc(c(c1)NC(=O)C)F
• InChI: InChI=1S/C17H23FN4O4/c1-12(23)19-15-10-13(4-5-14(15)18)20-17(25)22-7-3-6-21(8-9-22)16(24)11-26-2/h4-5,10H,3,6-9,11H2,1-2H3,(H,19,23)(H,20,25)
• InChIKey: NLTXVAHJXAJQAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-acetamido-4-fluorophenyl)-4-(2-methoxyacetyl)-1,4-diazepane-1-carboxamide
• IUPAC传统名: N-(3-acetamido-4-fluorophenyl)-4-(2-methoxyacetyl)-1,4-diazepane-1-carboxamide
• 别名: N-[3-(acetylamino)-4-fluorophenyl]-4-(methoxyacetyl)-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.915327
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.33497298
• LogD (pH = 7.4): -0.3349854
• Log P: -0.3349728
• 摩尔折射率: 96.1106 cm^3
• 极化性: 35.09936 Å^3
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.23
• LOG S: -2.98
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 4