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

• ChemBase编号: 845304
• 分子式: C18H17ClN4O2
• 平均质量: 356.80618
• 单一同位素质量: 356.10400348
• SMILES: c12nc(c3c(onc3C)C)[nH]c1CC(CNC2=O)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1CNC(=O)c2c(C1)[nH]c(n2)c1c(C)noc1C
• InChI: InChI=1S/C18H17ClN4O2/c1-9-15(10(2)25-23-9)17-21-14-7-12(8-20-18(24)16(14)22-17)11-3-5-13(19)6-4-11/h3-6,12H,7-8H2,1-2H3,(H,20,24)(H,21,22)
• InChIKey: BLSFVZOBOPJYMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.64102
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3850946
• LogD (pH = 7.4): 2.365349
• Log P: 2.3865619
• 摩尔折射率: 106.2142 cm^3
• 极化性: 35.981422 Å^3
• 极化表面积: 83.81 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: 4
• 质子供体: 2
• Log P: 2.26
• LOG S: -5.38
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 2