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

• ChemBase编号: 821212
• 分子式: C17H16ClN5O3
• 平均质量: 373.79364
• 单一同位素质量: 373.09416708
• SMILES: c12nc(c3nc(no3)COC)[nH]c1CC(CNC2=O)c1ccc(cc1)Cl
• Canonical SMILES: COCc1noc(n1)c1nc2c([nH]1)CC(CNC2=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C17H16ClN5O3/c1-25-8-13-21-17(26-23-13)15-20-12-6-10(7-19-16(24)14(12)22-15)9-2-4-11(18)5-3-9/h2-5,10H,6-8H2,1H3,(H,19,24)(H,20,22)
• InChIKey: HKORPONOEYBQQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.2583
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9909893
• LogD (pH = 7.4): 1.3486065
• Log P: 2.0502946
• 摩尔折射率: 116.6903 cm^3
• 极化性: 35.39959 Å^3
• 极化表面积: 105.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.61
• LOG S: -3.96
• 极化表面积: 105.93 Å^2
• 可自由旋转的化学键: 4