7-(4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 732023
• 分子式: C16H13FN4OS
• 平均质量: 328.3640232
• 单一同位素质量: 328.07941028
• SMILES: c12nc([nH]c1CC(CNC2=O)c1ccc(cc1)F)c1nccs1
• Canonical SMILES: Fc1ccc(cc1)C1CNC(=O)c2c(C1)[nH]c(n2)c1nccs1
• InChI: InChI=1S/C16H13FN4OS/c17-11-3-1-9(2-4-11)10-7-12-13(15(22)19-8-10)21-14(20-12)16-18-5-6-23-16/h1-6,10H,7-8H2,(H,19,22)(H,20,21)
• InChIKey: VEURRCIWTGWMGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 7-(4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 7-(4-fluorophenyl)-2-(1,3-thiazol-2-yl)-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 7.5753007
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.262734
• LogD (pH = 7.4): 2.0780756
• Log P: 2.26608
• 摩尔折射率: 105.6164 cm^3
• 极化性: 31.43232 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.47
• LOG S: -4.52
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 2