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

• ChemBase编号: 843222
• 分子式: C20H22FN5O
• 平均质量: 367.4199832
• 单一同位素质量: 367.18083857
• SMILES: c12c([nH]c(n1)CCn1c(ncc1)CC)CC(CNC2=O)c1ccc(cc1)F
• Canonical SMILES: CCc1nccn1CCc1nc2c([nH]1)CC(CNC2=O)c1ccc(cc1)F
• InChI: InChI=1S/C20H22FN5O/c1-2-18-22-8-10-26(18)9-7-17-24-16-11-14(12-23-20(27)19(16)25-17)13-3-5-15(21)6-4-13/h3-6,8,10,14H,2,7,9,11-12H2,1H3,(H,23,27)(H,24,25)
• InChIKey: RITITJIGWPXSQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.369515
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1377629
• LogD (pH = 7.4): 1.9706397
• Log P: 2.168431
• 摩尔折射率: 100.8991 cm^3
• 极化性: 37.523315 Å^3
• 极化表面积: 75.6 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: 3
• 质子供体: 2
• Log P: 1.98
• LOG S: -3.57
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5