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

• ChemBase编号: 591085
• 分子式: C13H16N4OS
• 平均质量: 276.35734
• 单一同位素质量: 276.10448215
• SMILES: c12nc(c3nc(sc3)CCC)[nH]c1CCCNC2=O
• Canonical SMILES: CCCc1scc(n1)c1[nH]c2c(n1)C(=O)NCCC2
• InChI: InChI=1S/C13H16N4OS/c1-2-4-10-15-9(7-19-10)12-16-8-5-3-6-14-13(18)11(8)17-12/h7H,2-6H2,1H3,(H,14,18)(H,16,17)
• InChIKey: UDOOPFVBYAMZNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.6273427
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8981123
• LogD (pH = 7.4): 1.7294432
• Log P: 1.901076
• 摩尔折射率: 84.1646 cm^3
• 极化性: 28.30394 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.85
• LOG S: -2.8
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3