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

• ChemBase编号: 733772
• 分子式: C18H19N5O4S
• 平均质量: 401.43956
• 单一同位素质量: 401.11577511
• SMILES: c1(nc(oc1)COc1cc2nc(sc2cc1)C)C(=O)NCCN1C(=O)NCC1
• Canonical SMILES: O=C1NCCN1CCNC(=O)c1coc(n1)COc1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C18H19N5O4S/c1-11-21-13-8-12(2-3-15(13)28-11)26-10-16-22-14(9-27-16)17(24)19-4-6-23-7-5-20-18(23)25/h2-3,8-9H,4-7,10H2,1H3,(H,19,24)(H,20,25)
• InChIKey: RJYBBROIWDEKDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.094087
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.23953831
• LogD (pH = 7.4): 0.2426595
• Log P: 0.24270731
• 摩尔折射率: 100.1794 cm^3
• 极化性: 39.23084 Å^3
• 极化表面积: 109.59 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: -0.08
• LOG S: -3.37
• 极化表面积: 109.59 Å^2
• 可自由旋转的化学键: 7