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

• ChemBase编号: 779726
• 分子式: C17H16ClN5O2S
• 平均质量: 389.85924
• 单一同位素质量: 389.07132346
• SMILES: c12nc(c3nc(no3)CSC)[nH]c1CC(CNC2=O)c1ccc(cc1)Cl
• Canonical SMILES: CSCc1noc(n1)c1nc2c([nH]1)CC(CNC2=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C17H16ClN5O2S/c1-26-8-13-21-17(25-23-13)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: CUNWUKWJNLTKIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(4-chlorophenyl)-2-{3-[(methylsulfanyl)methyl]-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-[(methylsulfanyl)methyl]-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-[(methylthio)methyl]-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: 6.263211
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7728927
• LogD (pH = 7.4): 2.131238
• Log P: 2.8315895
• 摩尔折射率: 122.7171 cm^3
• 极化性: 37.7269 Å^3
• 极化表面积: 96.7 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: 5
• 质子供体: 2
• Log P: 2.54
• LOG S: -4.8
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 4