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

• ChemBase编号: 779407
• 分子式: C19H20FN5O2
• 平均质量: 369.3928032
• 单一同位素质量: 369.16010313
• SMILES: c12nc(c3n(cnc3)CCOC)[nH]c1CC(CNC2=O)c1ccc(cc1)F
• Canonical SMILES: COCCn1cncc1c1nc2c([nH]1)CC(CNC2=O)c1ccc(cc1)F
• InChI: InChI=1S/C19H20FN5O2/c1-27-7-6-25-11-21-10-16(25)18-23-15-8-13(9-22-19(26)17(15)24-18)12-2-4-14(20)5-3-12/h2-5,10-11,13H,6-9H2,1H3,(H,22,26)(H,23,24)
• InChIKey: VFHGIVFLNZESDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.832381
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9494362
• LogD (pH = 7.4): 1.1883276
• Log P: 1.207974
• 摩尔折射率: 109.2151 cm^3
• 极化性: 37.213238 Å^3
• 极化表面积: 84.83 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: 2
• Log P: 1.53
• LOG S: -4.26
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 5