11-[2-(2-methyl-1,3-oxazol-4-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: 668404
• 分子式: C16H13N5OS
• 平均质量: 323.37232
• 单一同位素质量: 323.08408106
• SMILES: c1(c2n(c3cc4n5c(=NCC5)sc4cc3)ccn2)nc(oc1)C
• Canonical SMILES: Cc1occ(n1)c1nccn1c1ccc2c(c1)n1CCN=c1s2
• InChI: InChI=1S/C16H13N5OS/c1-10-19-12(9-22-10)15-17-4-6-20(15)11-2-3-14-13(8-11)21-7-5-18-16(21)23-14/h2-4,6,8-9H,5,7H2,1H3
• InChIKey: IUNDCPAFLNQRKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-[2-(2-methyl-1,3-oxazol-4-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-(2-methyl-1,3-oxazol-4-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-(2-methyl-1,3-oxazol-4-yl)-1H-imidazol-1-yl]-2,3-dihydroimidazo[2,1-b][1,3]benzothiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4119496
• LogD (pH = 7.4): 2.4633117
• Log P: 2.464001
• 摩尔折射率: 109.7552 cm^3
• 极化性: 34.41805 Å^3
• 极化表面积: 59.45 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: 4
• 质子供体: 0
• Log P: 1.04
• LOG S: -2.45
• 极化表面积: 59.45 Å^2
• 可自由旋转的化学键: 2