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

• ChemBase编号: 689996
• 分子式: C23H22FN3O3
• 平均质量: 407.4374832
• 单一同位素质量: 407.1645198
• SMILES: c1(C(=O)N2CCC(=O)N(Cc3c(F)cccc3)CC2)c(noc1C)c1ccccc1
• Canonical SMILES: O=C1CCN(CCN1Cc1ccccc1F)C(=O)c1c(C)onc1c1ccccc1
• InChI: InChI=1S/C23H22FN3O3/c1-16-21(22(25-30-16)17-7-3-2-4-8-17)23(29)26-12-11-20(28)27(14-13-26)15-18-9-5-6-10-19(18)24/h2-10H,11-15H2,1H3
• InChIKey: ONCFSCJOTGJJQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-fluorophenyl)methyl]-1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-1,4-diazepan-5-one
• IUPAC传统名: 4-[(2-fluorophenyl)methyl]-1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-1,4-diazepan-5-one
• 别名: 4-(2-fluorobenzyl)-1-[(5-methyl-3-phenyl-4-isoxazolyl)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): 2.9194753
• LogD (pH = 7.4): 2.9194763
• Log P: 2.9194763
• 摩尔折射率: 111.5453 cm^3
• 极化性: 42.64919 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: 3.34
• LOG S: -3.32
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4