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

• ChemBase编号: 660303
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(C(=O)[C@@H](c1ccccc1)C)C2
• Canonical SMILES: COc1cccc(c1)c1nc2c([nH]1)CCN(C2)C(=O)[C@@H](c1ccccc1)C
• InChI: InChI=1S/C22H23N3O2/c1-15(16-7-4-3-5-8-16)22(26)25-12-11-19-20(14-25)24-21(23-19)17-9-6-10-18(13-17)27-2/h3-10,13,15H,11-12,14H2,1-2H3,(H,23,24)/t15-/m1/s1
• InChIKey: UXKKOYLMFFVOLK-OAHLLOKOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.679172
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8637989
• LogD (pH = 7.4): 3.0765483
• Log P: 3.080152
• 摩尔折射率: 115.4632 cm^3
• 极化性: 41.052002 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 3.52
• LOG S: -4.84
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4