(2S)-2-hydroxy-1-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-3-phenylpropan-1-one

• ChemBase编号: 359345
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(C(=O)[C@H](Cc1ccccc1)O)C2
• Canonical SMILES: COc1cccc(c1)c1nc2c([nH]1)CCN(C2)C(=O)[C@H](Cc1ccccc1)O
• InChI: InChI=1S/C22H23N3O3/c1-28-17-9-5-8-16(13-17)21-23-18-10-11-25(14-19(18)24-21)22(27)20(26)12-15-6-3-2-4-7-15/h2-9,13,20,26H,10-12,14H2,1H3,(H,23,24)/t20-/m0/s1
• InChIKey: SRUDAFYXLBQLIJ-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-hydroxy-1-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-3-phenylpropan-1-one
• IUPAC传统名: (2S)-2-hydroxy-1-[2-(3-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-3-phenylpropan-1-one
• 别名: (2S)-1-[2-(3-methoxyphenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]-1-oxo-3-phenylpropan-2-ol

理论计算性质

JChem

• Acid pKa: 11.662181
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8943249
• LogD (pH = 7.4): 2.107064
• Log P: 2.1106684
• 摩尔折射率: 116.9819 cm^3
• 极化性: 41.661976 Å^3
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.89
• LOG S: -4.42
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 5