2-{3-[(3,5-dimethoxyphenyl)methoxy]phenyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 604131
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: n1c([nH]c2c1CNCC2)c1cc(OCc2cc(cc(c2)OC)OC)ccc1
• Canonical SMILES: COc1cc(COc2cccc(c2)c2nc3c([nH]2)CCNC3)cc(c1)OC
• InChI: InChI=1S/C21H23N3O3/c1-25-17-8-14(9-18(11-17)26-2)13-27-16-5-3-4-15(10-16)21-23-19-6-7-22-12-20(19)24-21/h3-5,8-11,22H,6-7,12-13H2,1-2H3,(H,23,24)
• InChIKey: NMZMYLBTJKTMGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(3,5-dimethoxyphenyl)methoxy]phenyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 2-{3-[(3,5-dimethoxyphenyl)methoxy]phenyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 2-{3-[(3,5-dimethoxybenzyl)oxy]phenyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.196751
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.060048398
• LogD (pH = 7.4): 1.6657134
• Log P: 2.5020142
• 摩尔折射率: 114.1399 cm^3
• 极化性: 40.790173 Å^3
• 极化表面积: 68.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.6
• LOG S: -3.08
• 极化表面积: 68.4 Å^2
• 可自由旋转的化学键: 6