3-methyl-4-(2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carbonyl)piperazin-2-one

• ChemBase编号: 598062
• 分子式: C18H18N4O4S
• 平均质量: 386.42492
• 单一同位素质量: 386.10487608
• SMILES: c1(C(=O)N2C(C(=O)NCC2)C)nc(oc1)COc1cc2nc(sc2cc1)C
• Canonical SMILES: O=C1NCCN(C1C)C(=O)c1coc(n1)COc1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C18H18N4O4S/c1-10-17(23)19-5-6-22(10)18(24)14-8-26-16(21-14)9-25-12-3-4-15-13(7-12)20-11(2)27-15/h3-4,7-8,10H,5-6,9H2,1-2H3,(H,19,23)
• InChIKey: GROAJDJWYKIVAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-4-(2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carbonyl)piperazin-2-one
• IUPAC传统名: 3-methyl-4-(2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carbonyl)piperazin-2-one
• 别名: 3-methyl-4-[(2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazol-4-yl)carbonyl]piperazin-2-one

理论计算性质

JChem

• Acid pKa: 12.854146
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.79102606
• LogD (pH = 7.4): 0.7941536
• Log P: 0.794195
• 摩尔折射率: 96.5098 cm^3
• 极化性: 38.073807 Å^3
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.8
• LOG S: -1.79
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 4