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

• ChemBase编号: 527953
• 分子式: C17H20ClN3O2
• 平均质量: 333.8126
• 单一同位素质量: 333.12440458
• SMILES: c12c([nH]c(n1)COCCC)CC(CNC2=O)c1ccc(cc1)Cl
• Canonical SMILES: CCCOCc1[nH]c2c(n1)C(=O)NCC(C2)c1ccc(cc1)Cl
• InChI: InChI=1S/C17H20ClN3O2/c1-2-7-23-10-15-20-14-8-12(9-19-17(22)16(14)21-15)11-3-5-13(18)6-4-11/h3-6,12H,2,7-10H2,1H3,(H,19,22)(H,20,21)
• InChIKey: HDACVEXDJOHQPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.133839
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4923882
• LogD (pH = 7.4): 2.4876006
• Log P: 2.4945884
• 摩尔折射率: 90.0961 cm^3
• 极化性: 34.24115 Å^3
• 极化表面积: 67.01 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: 2.88
• LOG S: -4.09
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 5