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

• ChemBase编号: 767427
• 分子式: C15H13N3OS
• 平均质量: 283.34822
• 单一同位素质量: 283.07793305
• SMILES: c12nc([nH]c1CCCNC2=O)c1cc2c(scc2)cc1
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)c1ccc2c(c1)ccs2
• InChI: InChI=1S/C15H13N3OS/c19-15-13-11(2-1-6-16-15)17-14(18-13)10-3-4-12-9(8-10)5-7-20-12/h3-5,7-8H,1-2,6H2,(H,16,19)(H,17,18)
• InChIKey: SXVHWCBSCIAAOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.872673
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.4630818
• LogD (pH = 7.4): 2.4516795
• Log P: 2.4642885
• 摩尔折射率: 88.9997 cm^3
• 极化性: 31.207533 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.13
• LOG S: -4.34
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 1