methyl (2S)-2-{[4-(4-methoxyphenyl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]amino}-3-phenylpropanoate

• ChemBase编号: 222105
• 分子式: C24H26N4O4
• 平均质量: 434.48764
• 单一同位素质量: 434.19540533
• SMILES: N1(C(=O)N[C@H](C(=O)OC)Cc2ccccc2)C(c2c(nc[nH]2)CC1)c1ccc(cc1)OC
• Canonical SMILES: COC(=O)[C@@H](NC(=O)N1CCc2c(C1c1ccc(cc1)OC)[nH]cn2)Cc1ccccc1
• InChI: InChI=1S/C24H26N4O4/c1-31-18-10-8-17(9-11-18)22-21-19(25-15-26-21)12-13-28(22)24(30)27-20(23(29)32-2)14-16-6-4-3-5-7-16/h3-11,15,20,22H,12-14H2,1-2H3,(H,25,26)(H,27,30)/t20-,22?/m0/s1
• InChIKey: VADTYELJKXAGLQ-AIBWNMTMSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-{[4-(4-methoxyphenyl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]amino}-3-phenylpropanoate
• IUPAC传统名: methyl (2S)-2-[4-(4-methoxyphenyl)-3H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonylamino]-3-phenylpropanoate

登记号

• PubChem SID: 164278015
• PubChem CID: 42648956

理论计算性质

• Acid pKa: 12.110596
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8028731
• LogD (pH = 7.4): 2.358412
• Log P: 2.3784473
• 摩尔折射率: 118.722 cm^3
• 极化性: 45.964058 Å^3
• 极化表面积: 96.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds