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

• ChemBase编号: 598554
• 分子式: C17H19N3O4S
• 平均质量: 361.41546
• 单一同位素质量: 361.1096271
• SMILES: c1(nc(oc1)COc1cc2nc(sc2cc1)C)C(=O)N[C@H](CO)CC
• Canonical SMILES: CC[C@H](NC(=O)c1coc(n1)COc1ccc2c(c1)nc(s2)C)CO
• InChI: InChI=1S/C17H19N3O4S/c1-3-11(7-21)19-17(22)14-8-24-16(20-14)9-23-12-4-5-15-13(6-12)18-10(2)25-15/h4-6,8,11,21H,3,7,9H2,1-2H3,(H,19,22)/t11-/m0/s1
• InChIKey: HIXOEJLXMTVNSC-NSHDSACASA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: 0.64
• LOG S: -2.38
• 极化表面积: 97.48 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6

JChem

• LogD (pH = 5.5): 1.5243893
• LogD (pH = 7.4): 1.5275135
• Log P: 1.5275583
• 摩尔折射率: 91.5198 cm^3
• 极化性: 36.343586 Å^3
• 极化表面积: 97.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.307546
• 质子受体: 5
• 质子供体: 2