2-{4-[(4-fluorophenyl)methyl]-5-oxo-3-(propan-2-yl)-1,4-diazepan-1-yl}-2-oxoacetamide

• ChemBase编号: 399889
• 分子式: C17H22FN3O3
• 平均质量: 335.3732832
• 单一同位素质量: 335.1645198
• SMILES: N1(C(CN(C(=O)C(=O)N)CCC1=O)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CC(C1CN(CCC(=O)N1Cc1ccc(cc1)F)C(=O)C(=O)N)C
• InChI: InChI=1S/C17H22FN3O3/c1-11(2)14-10-20(17(24)16(19)23)8-7-15(22)21(14)9-12-3-5-13(18)6-4-12/h3-6,11,14H,7-10H2,1-2H3,(H2,19,23)
• InChIKey: WPJDHHYKEPTRFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4-fluorophenyl)methyl]-5-oxo-3-(propan-2-yl)-1,4-diazepan-1-yl}-2-oxoacetamide
• IUPAC传统名: 2-{4-[(4-fluorophenyl)methyl]-3-isopropyl-5-oxo-1,4-diazepan-1-yl}-2-oxoacetamide
• 别名: 2-[4-(4-fluorobenzyl)-3-isopropyl-5-oxo-1,4-diazepan-1-yl]-2-oxoacetamide

理论计算性质

JChem

• Acid pKa: 13.878428
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9248411
• LogD (pH = 7.4): 0.9248414
• Log P: 0.9248412
• 摩尔折射率: 86.5504 cm^3
• 极化性: 33.218094 Å^3
• 极化表面积: 83.71 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: 3
• 质子供体: 1
• Log P: 0.52
• LOG S: -2.09
• 极化表面积: 83.71 Å^2
• 可自由旋转的化学键: 4