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

• ChemBase编号: 787782
• 分子式: C16H16N4OS
• 平均质量: 312.38944
• 单一同位素质量: 312.10448215
• SMILES: c12nc([nH]c1CCCNC2=O)CCc1nc2c(s1)cccc2
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)CCc1nc2c(s1)cccc2
• InChI: InChI=1S/C16H16N4OS/c21-16-15-11(5-3-9-17-16)18-13(20-15)7-8-14-19-10-4-1-2-6-12(10)22-14/h1-2,4,6H,3,5,7-9H2,(H,17,21)(H,18,20)
• InChIKey: NZDSNURRAYHVCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.9024105
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9596379
• LogD (pH = 7.4): 1.9699584
• Log P: 1.971303
• 摩尔折射率: 84.8177 cm^3
• 极化性: 33.188652 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: 2.38
• LOG S: -3.51
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3