2-(phenoxathiin-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 691456
• 分子式: C18H15N3OS
• 平均质量: 321.3962
• 单一同位素质量: 321.09358312
• SMILES: c1(nc2c([nH]1)CCNC2)c1c2Oc3c(Sc2ccc1)cccc3
• Canonical SMILES: c1cc2Sc3ccccc3Oc2c(c1)c1nc2c([nH]1)CCNC2
• InChI: InChI=1S/C18H15N3OS/c1-2-6-15-14(5-1)22-17-11(4-3-7-16(17)23-15)18-20-12-8-9-19-10-13(12)21-18/h1-7,19H,8-10H2,(H,20,21)
• InChIKey: DISSXWRVBWAUBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(phenoxathiin-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 2-(phenoxathiin-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 2-phenoxathiin-4-yl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.843753
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.4123481
• LogD (pH = 7.4): 2.1413198
• Log P: 2.9663458
• 摩尔折射率: 103.0046 cm^3
• 极化性: 36.308975 Å^3
• 极化表面积: 49.94 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: 3.21
• LOG S: -3.28
• 极化表面积: 49.94 Å^2
• 可自由旋转的化学键: 1