4-[2-(4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}phenyl)-1,3-oxazol-5-yl]-N,N-dimethylaniline

• ChemBase编号: 770502
• 分子式: C23H23N5O
• 平均质量: 385.46162
• 单一同位素质量: 385.19026038
• SMILES: n1c([nH]c2c1CNCC2)c1ccc(c2ncc(o2)c2ccc(N(C)C)cc2)cc1
• Canonical SMILES: CN(c1ccc(cc1)c1cnc(o1)c1ccc(cc1)c1nc2c([nH]1)CCNC2)C
• InChI: InChI=1S/C23H23N5O/c1-28(2)18-9-7-15(8-10-18)21-14-25-23(29-21)17-5-3-16(4-6-17)22-26-19-11-12-24-13-20(19)27-22/h3-10,14,24H,11-13H2,1-2H3,(H,26,27)
• InChIKey: LEXKWFYVHNWTPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}phenyl)-1,3-oxazol-5-yl]-N,N-dimethylaniline
• IUPAC传统名: 4-[2-(4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}phenyl)-1,3-oxazol-5-yl]-N,N-dimethylaniline
• 别名: N,N-dimethyl-4-{2-[4-(4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-2-yl)phenyl]-1,3-oxazol-5-yl}aniline

理论计算性质

JChem

• Acid pKa: 12.17219
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.31999874
• LogD (pH = 7.4): 2.0564535
• Log P: 2.8924868
• 摩尔折射率: 135.391 cm^3
• 极化性: 45.744953 Å^3
• 极化表面积: 69.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.5
• LOG S: -3.99
• 极化表面积: 69.98 Å^2
• 可自由旋转的化学键: 4