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

• ChemBase编号: 529513
• 分子式: C16H14N4OS
• 平均质量: 310.37356
• 单一同位素质量: 310.08883209
• SMILES: c12nc(c3nc(sc3)c3ccccc3)[nH]c1CCCNC2=O
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)c1csc(n1)c1ccccc1
• InChI: InChI=1S/C16H14N4OS/c21-15-13-11(7-4-8-17-15)18-14(20-13)12-9-22-16(19-12)10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2,(H,17,21)(H,18,20)
• InChIKey: MLUNZUASEALTBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-phenyl-1,3-thiazol-4-yl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 2-(2-phenyl-1,3-thiazol-4-yl)-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-(2-phenyl-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: 7.610574
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6546445
• LogD (pH = 7.4): 2.4808855
• Log P: 2.657677
• 摩尔折射率: 105.5976 cm^3
• 极化性: 33.109447 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 2.87
• LOG S: -4.34
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 2