methyl (2S,3S)-2-({5-[(isoquinolin-5-yloxy)methyl]-1,2-oxazol-3-yl}formamido)-3-methylpentanoate

• ChemBase编号: 486160
• 分子式: C21H23N3O5
• 平均质量: 397.42442
• 单一同位素质量: 397.16377085
• SMILES: c1(noc(c1)COc1c2c(cncc2)ccc1)C(=O)N[C@H](C(=O)OC)[C@H](CC)C
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)OC)NC(=O)c1noc(c1)COc1cccc2c1ccnc2)C
• InChI: InChI=1S/C21H23N3O5/c1-4-13(2)19(21(26)27-3)23-20(25)17-10-15(29-24-17)12-28-18-7-5-6-14-11-22-9-8-16(14)18/h5-11,13,19H,4,12H2,1-3H3,(H,23,25)/t13-,19-/m0/s1
• InChIKey: WYIFDXILXQWAFX-DJJJIMSYSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,3S)-2-({5-[(isoquinolin-5-yloxy)methyl]-1,2-oxazol-3-yl}formamido)-3-methylpentanoate
• IUPAC传统名: methyl (2S,3S)-2-({5-[(isoquinolin-5-yloxy)methyl]-1,2-oxazol-3-yl}formamido)-3-methylpentanoate
• 别名: methyl N-({5-[(5-isoquinolinyloxy)methyl]-3-isoxazolyl}carbonyl)-L-isoleucinate

理论计算性质

JChem

• Acid pKa: 12.241098
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.539328
• LogD (pH = 7.4): 2.5807047
• Log P: 2.5812707
• 摩尔折射率: 105.2939 cm^3
• 极化性: 41.545403 Å^3
• 极化表面积: 103.55 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.38
• LOG S: -4.79
• 极化表面积: 103.55 Å^2
• 可自由旋转的化学键: 7