4-[(4-fluorophenyl)methyl]-1-(1,2-oxazole-5-carbonyl)-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase编号: 719507
• 分子式: C19H22FN3O3
• 平均质量: 359.3946832
• 单一同位素质量: 359.1645198
• SMILES: N1(C(CN(C(=O)c2oncc2)CCC1=O)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CC(C1CN(CCC(=O)N1Cc1ccc(cc1)F)C(=O)c1ccno1)C
• InChI: InChI=1S/C19H22FN3O3/c1-13(2)16-12-22(19(25)17-7-9-21-26-17)10-8-18(24)23(16)11-14-3-5-15(20)6-4-14/h3-7,9,13,16H,8,10-12H2,1-2H3
• InChIKey: XBFLHHJOGVFQFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-fluorophenyl)methyl]-1-(1,2-oxazole-5-carbonyl)-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-[(4-fluorophenyl)methyl]-3-isopropyl-1-(1,2-oxazole-5-carbonyl)-1,4-diazepan-5-one
• 别名: 4-(4-fluorobenzyl)-3-isopropyl-1-(isoxazol-5-ylcarbonyl)-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9109105
• LogD (pH = 7.4): 1.9109107
• Log P: 1.9109107
• 摩尔折射率: 94.9233 cm^3
• 极化性: 35.538776 Å^3
• 极化表面积: 66.65 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: 0
• Log P: 0.52
• LOG S: -2.27
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4