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

• ChemBase编号: 587872
• 分子式: C17H14ClN3O2
• 平均质量: 327.76496
• 单一同位素质量: 327.07745438
• SMILES: c12nc([nH]c1CC(CNC2=O)c1ccc(cc1)Cl)c1cocc1
• Canonical SMILES: Clc1ccc(cc1)C1CNC(=O)c2c(C1)[nH]c(n2)c1cocc1
• InChI: InChI=1S/C17H14ClN3O2/c18-13-3-1-10(2-4-13)12-7-14-15(17(22)19-8-12)21-16(20-14)11-5-6-23-9-11/h1-6,9,12H,7-8H2,(H,19,22)(H,20,21)
• InChIKey: GIMHPJKKDKCRMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.006401
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.8290014
• LogD (pH = 7.4): 2.822
• Log P: 2.8313305
• 摩尔折射率: 97.5444 cm^3
• 极化性: 33.314537 Å^3
• 极化表面积: 70.92 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: 3.31
• LOG S: -5.22
• 极化表面积: 70.92 Å^2
• 可自由旋转的化学键: 2