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

• ChemBase编号: 396982
• 分子式: C22H25FN2O3
• 平均质量: 384.4439032
• 单一同位素质量: 384.18492089
• SMILES: N1(C(CN(C(=O)c2cc(O)ccc2)CCC1=O)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CC(C1CN(CCC(=O)N1Cc1ccc(cc1)F)C(=O)c1cccc(c1)O)C
• InChI: InChI=1S/C22H25FN2O3/c1-15(2)20-14-24(22(28)17-4-3-5-19(26)12-17)11-10-21(27)25(20)13-16-6-8-18(23)9-7-16/h3-9,12,15,20,26H,10-11,13-14H2,1-2H3
• InChIKey: UOIPUPYTPKNLPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.818043
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3225913
• LogD (pH = 7.4): 3.3066292
• Log P: 3.3227987
• 摩尔折射率: 105.5847 cm^3
• 极化性: 40.083347 Å^3
• 极化表面积: 60.85 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: 2.51
• LOG S: -3.57
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4