methyl (2S)-2-[(2,6-dimethylquinolin-4-yl)formamido]-3-(1H-imidazol-4-yl)propanoate

• ChemBase编号: 484994
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: C(=O)(c1c2c(nc(c1)C)ccc(c2)C)N[C@H](C(=O)OC)Cc1nc[nH]c1
• Canonical SMILES: COC(=O)[C@@H](NC(=O)c1cc(C)nc2c1cc(C)cc2)Cc1c[nH]cn1
• InChI: InChI=1S/C19H20N4O3/c1-11-4-5-16-14(6-11)15(7-12(2)22-16)18(24)23-17(19(25)26-3)8-13-9-20-10-21-13/h4-7,9-10,17H,8H2,1-3H3,(H,20,21)(H,23,24)/t17-/m0/s1
• InChIKey: FYDCZDVXIRXEHY-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-[(2,6-dimethylquinolin-4-yl)formamido]-3-(1H-imidazol-4-yl)propanoate
• IUPAC传统名: methyl (2S)-2-[(2,6-dimethylquinolin-4-yl)formamido]-3-(1H-imidazol-4-yl)propanoate
• 别名: methyl (2S)-2-{[(2,6-dimethylquinolin-4-yl)carbonyl]amino}-3-(1H-imidazol-4-yl)propanoate

理论计算性质

JChem

• Acid pKa: 13.08822
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.82303333
• LogD (pH = 7.4): 1.5600798
• Log P: 1.6103297
• 摩尔折射率: 95.9307 cm^3
• 极化性: 37.843945 Å^3
• 极化表面积: 96.97 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: 2.04
• LOG S: -3.51
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 6