N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carboxamide

• ChemBase编号: 366008
• 分子式: C19H23N3O4S
• 平均质量: 389.46862
• 单一同位素质量: 389.14092723
• SMILES: c1(nc(oc1)COc1cc2nc(sc2cc1)C)C(=O)N[C@@H](CC(C)C)CO
• Canonical SMILES: OC[C@@H](NC(=O)c1coc(n1)COc1ccc2c(c1)nc(s2)C)CC(C)C
• InChI: InChI=1S/C19H23N3O4S/c1-11(2)6-13(8-23)21-19(24)16-9-26-18(22-16)10-25-14-4-5-17-15(7-14)20-12(3)27-17/h4-5,7,9,11,13,23H,6,8,10H2,1-3H3,(H,21,24)/t13-/m0/s1
• InChIKey: CWCZZEMCJMELND-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carboxamide
• 别名: N-[(1S)-1-(hydroxymethyl)-3-methylbutyl]-2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.307293
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2559772
• LogD (pH = 7.4): 2.2591012
• Log P: 2.259146
• 摩尔折射率: 100.6694 cm^3
• 极化性: 40.010204 Å^3
• 极化表面积: 97.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.51
• LOG S: -3.33
• 极化表面积: 97.48 Å^2
• 可自由旋转的化学键: 8