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

• ChemBase编号: 648643
• 分子式: C14H16N4OS
• 平均质量: 288.36804
• 单一同位素质量: 288.10448215
• SMILES: c12nc(c3nc4c(s3)CCCC4)[nH]c1CCCNC2=O
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)c1nc2c(s1)CCCC2
• InChI: InChI=1S/C14H16N4OS/c19-13-11-9(5-3-7-15-13)16-12(18-11)14-17-8-4-1-2-6-10(8)20-14/h1-7H2,(H,15,19)(H,16,18)
• InChIKey: QZAWPENOGJYPEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.0727987
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.073081
• LogD (pH = 7.4): 1.688938
• Log P: 2.0832107
• 摩尔折射率: 97.8299 cm^3
• 极化性: 28.697607 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 2.34
• LOG S: -3.3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 1