11-[2-(5-methylfuran-2-yl)-1H-imidazol-1-yl]-7-thia-2,5-diazatricyclo[6.4.0.02,6]dodeca-1(12),5,8,10-tetraene

• ChemBase编号: 574618
• 分子式: C17H14N4OS
• 平均质量: 322.38426
• 单一同位素质量: 322.08883209
• SMILES: c12=NCCn1c1cc(n3c(c4oc(cc4)C)ncc3)ccc1s2
• Canonical SMILES: Cc1ccc(o1)c1nccn1c1ccc2c(c1)n1CCN=c1s2
• InChI: InChI=1S/C17H14N4OS/c1-11-2-4-14(22-11)16-18-6-8-20(16)12-3-5-15-13(10-12)21-9-7-19-17(21)23-15/h2-6,8,10H,7,9H2,1H3
• InChIKey: SGILHZCKWALPCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-[2-(5-methylfuran-2-yl)-1H-imidazol-1-yl]-7-thia-2,5-diazatricyclo[6.4.0.0^2,^6]dodeca-1(12),5,8,10-tetraene
• IUPAC传统名: 11-[2-(5-methylfuran-2-yl)imidazol-1-yl]-7-thia-2,5-diazatricyclo[6.4.0.0^2,^6]dodeca-1(12),5,8,10-tetraene
• 别名: 6-[2-(5-methyl-2-furyl)-1H-imidazol-1-yl]-2,3-dihydroimidazo[2,1-b][1,3]benzothiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2137518
• LogD (pH = 7.4): 3.2722104
• Log P: 3.2730026
• 摩尔折射率: 112.5177 cm^3
• 极化性: 35.301105 Å^3
• 极化表面积: 46.56 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: 0
• Log P: 2.7
• LOG S: -3.86
• 极化表面积: 46.56 Å^2
• 可自由旋转的化学键: 2