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

• ChemBase编号: 788829
• 分子式: C20H24FN3O3
• 平均质量: 373.4212632
• 单一同位素质量: 373.18016986
• SMILES: c1(C(=O)N2CC(N(C(=O)CC2)Cc2ccc(F)cc2)C(C)C)noc(c1)C
• Canonical SMILES: CC(C1CN(CCC(=O)N1Cc1ccc(cc1)F)C(=O)c1noc(c1)C)C
• InChI: InChI=1S/C20H24FN3O3/c1-13(2)18-12-23(20(26)17-10-14(3)27-22-17)9-8-19(25)24(18)11-15-4-6-16(21)7-5-15/h4-7,10,13,18H,8-9,11-12H2,1-3H3
• InChIKey: CSTTXMXLTNUMIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-fluorophenyl)methyl]-1-(5-methyl-1,2-oxazole-3-carbonyl)-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-[(4-fluorophenyl)methyl]-3-isopropyl-1-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-5-one
• 别名: 4-(4-fluorobenzyl)-3-isopropyl-1-[(5-methylisoxazol-3-yl)carbonyl]-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): 2.5763211
• LogD (pH = 7.4): 2.5763211
• Log P: 2.5763211
• 摩尔折射率: 99.8235 cm^3
• 极化性: 37.294277 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: 1.18
• LOG S: -2.93
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4