N-{2-[(2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazol-4-yl)formamido]ethyl}acetamide

• ChemBase编号: 861062
• 分子式: C17H18N4O4S
• 平均质量: 374.41422
• 单一同位素质量: 374.10487608
• SMILES: c1(nc(oc1)COc1cc2nc(sc2cc1)C)C(=O)NCCNC(=O)C
• Canonical SMILES: CC(=O)NCCNC(=O)c1coc(n1)COc1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C17H18N4O4S/c1-10(22)18-5-6-19-17(23)14-8-25-16(21-14)9-24-12-3-4-15-13(7-12)20-11(2)26-15/h3-4,7-8H,5-6,9H2,1-2H3,(H,18,22)(H,19,23)
• InChIKey: KUGASCDJEOOBEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazol-4-yl)formamido]ethyl}acetamide
• IUPAC传统名: N-{2-[(2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazol-4-yl)formamido]ethyl}acetamide
• 别名: N-[2-(acetylamino)ethyl]-2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.19869
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.29725665
• LogD (pH = 7.4): 0.30037948
• Log P: 0.30042568
• 摩尔折射率: 93.6783 cm^3
• 极化性: 36.95776 Å^3
• 极化表面积: 106.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.71
• LOG S: -2.63
• 极化表面积: 106.35 Å^2
• 可自由旋转的化学键: 7