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

• ChemBase编号: 221571
• 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)c1cc(OC)ccc1
• Canonical SMILES: COC(=O)[C@@H](NC(=O)N1CCc2c(C1c1cccc(c1)OC)[nH]cn2)Cc1ccccc1
• InChI: InChI=1S/C24H26N4O4/c1-31-18-10-6-9-17(14-18)22-21-19(25-15-26-21)11-12-28(22)24(30)27-20(23(29)32-2)13-16-7-4-3-5-8-16/h3-10,14-15,20,22H,11-13H2,1-2H3,(H,25,26)(H,27,30)/t20-,22?/m0/s1
• InChIKey: YZMSVZYLPDOGCC-AIBWNMTMSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164277481
• PubChem CID: 42648843

理论计算性质

• Acid pKa: 12.110565
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8028799
• LogD (pH = 7.4): 2.3584125
• Log P: 2.3784473
• 摩尔折射率: 118.722 cm^3
• 极化性: 45.964096 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