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

• ChemBase编号: 407887
• 分子式: C18H25N3O
• 平均质量: 299.4106
• 单一同位素质量: 299.19976244
• SMILES: n1c([nH]c2c1CNCC2)c1ccc(cc1)OCCCCCC
• Canonical SMILES: CCCCCCOc1ccc(cc1)c1nc2c([nH]1)CCNC2
• InChI: InChI=1S/C18H25N3O/c1-2-3-4-5-12-22-15-8-6-14(7-9-15)18-20-16-10-11-19-13-17(16)21-18/h6-9,19H,2-5,10-13H2,1H3,(H,20,21)
• InChIKey: SJFAEWBBCLBDJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.328096
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7411743
• LogD (pH = 7.4): 2.465396
• Log P: 3.3059201
• 摩尔折射率: 99.6765 cm^3
• 极化性: 35.393757 Å^3
• 极化表面积: 49.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.89
• LOG S: -3.7
• 极化表面积: 49.94 Å^2
• 可自由旋转的化学键: 7