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

• ChemBase编号: 599671
• 分子式: C16H14ClN5O
• 平均质量: 327.76826
• 单一同位素质量: 327.08868777
• SMILES: c12nc([nH]c1CC(CNC2=O)c1ccc(cc1)Cl)c1ncc[nH]1
• Canonical SMILES: Clc1ccc(cc1)C1CNC(=O)c2c(C1)[nH]c(n2)c1ncc[nH]1
• InChI: InChI=1S/C16H14ClN5O/c17-11-3-1-9(2-4-11)10-7-12-13(16(23)20-8-10)22-15(21-12)14-18-5-6-19-14/h1-6,10H,7-8H2,(H,18,19)(H,20,23)(H,21,22)
• InChIKey: SKEDGFJNKSLNGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.105501
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.8485785
• LogD (pH = 7.4): 1.8811809
• Log P: 1.9501599
• 摩尔折射率: 107.9512 cm^3
• 极化性: 32.60977 Å^3
• 极化表面积: 86.46 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: 3
• Log P: 2.37
• LOG S: -4.11
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 2