4-[(4-fluorophenyl)methyl]-1-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase编号: 595503
• 分子式: C20H26FN3O4
• 平均质量: 391.4365432
• 单一同位素质量: 391.19073455
• SMILES: N1(C(CN(C(=O)CN2C(=O)OCC2)CCC1=O)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CC(C1CN(CCC(=O)N1Cc1ccc(cc1)F)C(=O)CN1CCOC1=O)C
• InChI: InChI=1S/C20H26FN3O4/c1-14(2)17-12-22(19(26)13-23-9-10-28-20(23)27)8-7-18(25)24(17)11-15-3-5-16(21)6-4-15/h3-6,14,17H,7-13H2,1-2H3
• InChIKey: BUWBFZQORFNUKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.367916
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3383486
• LogD (pH = 7.4): 1.3383487
• Log P: 1.3383487
• 摩尔折射率: 100.2881 cm^3
• 极化性: 38.727013 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.85
• LOG S: -3.63
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 5