5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-3-methyl-1,2-benzoxazole

• ChemBase编号: 721223
• 分子式: C14H14N4O
• 平均质量: 254.28716
• 单一同位素质量: 254.11676109
• SMILES: c12C(c3cc4c(noc4cc3)C)NCCc2[nH]cn1
• Canonical SMILES: Cc1noc2c1cc(cc2)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C14H14N4O/c1-8-10-6-9(2-3-12(10)19-18-8)13-14-11(4-5-15-13)16-7-17-14/h2-3,6-7,13,15H,4-5H2,1H3,(H,16,17)
• InChIKey: HDLBFPXVTLTZKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-3-methyl-1,2-benzoxazole
• IUPAC传统名: 5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-3-methyl-1,2-benzoxazole
• 别名: 4-(3-methyl-1,2-benzisoxazol-5-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.943978
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0155547
• LogD (pH = 7.4): 0.3725331
• Log P: 0.67700756
• 摩尔折射率: 71.7552 cm^3
• 极化性: 28.237297 Å^3
• 极化表面积: 66.74 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: 4
• 质子供体: 2
• Log P: 0.38
• LOG S: -0.38
• 极化表面积: 66.74 Å^2
• 可自由旋转的化学键: 1