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

• ChemBase编号: 578906
• 分子式: C21H28FN3O2
• 平均质量: 373.4643232
• 单一同位素质量: 373.21655537
• SMILES: c1(C(=O)N2CC(N(Cc3ccc(F)cc3)CCC2)C(C)C)ncoc1CC
• Canonical SMILES: CCc1ocnc1C(=O)N1CCCN(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H28FN3O2/c1-4-19-20(23-14-27-19)21(26)25-11-5-10-24(18(13-25)15(2)3)12-16-6-8-17(22)9-7-16/h6-9,14-15,18H,4-5,10-13H2,1-3H3
• InChIKey: KBRGYAVYNLPENL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-ethyl-1,3-oxazole-4-carbonyl)-1-[(4-fluorophenyl)methyl]-2-(propan-2-yl)-1,4-diazepane
• IUPAC传统名: 4-(5-ethyl-1,3-oxazole-4-carbonyl)-1-[(4-fluorophenyl)methyl]-2-isopropyl-1,4-diazepane
• 别名: 4-[(5-ethyl-1,3-oxazol-4-yl)carbonyl]-1-(4-fluorobenzyl)-2-isopropyl-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1118568
• LogD (pH = 7.4): 2.8451002
• Log P: 3.3993883
• 摩尔折射率: 104.0998 cm^3
• 极化性: 39.389843 Å^3
• 极化表面积: 49.58 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: 2.53
• LOG S: -4.08
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5