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

• ChemBase编号: 326693
• 分子式: C21H26N4O4S
• 平均质量: 430.52054
• 单一同位素质量: 430.16747633
• SMILES: c1(noc(c1)COc1cc2nc(sc2cc1)C)C(=O)NCC(N1CCOCC1)(C)C
• Canonical SMILES: Cc1sc2c(n1)cc(cc2)OCc1onc(c1)C(=O)NCC(N1CCOCC1)(C)C
• InChI: InChI=1S/C21H26N4O4S/c1-14-23-17-10-15(4-5-19(17)30-14)28-12-16-11-18(24-29-16)20(26)22-13-21(2,3)25-6-8-27-9-7-25/h4-5,10-11H,6-9,12-13H2,1-3H3,(H,22,26)
• InChIKey: BQWHMLWDTCJUEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.15865
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2236495
• LogD (pH = 7.4): 2.0157456
• Log P: 2.0453472
• 摩尔折射率: 113.7184 cm^3
• 极化性: 44.564903 Å^3
• 极化表面积: 89.72 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: 7
• 质子供体: 1
• Log P: 3.25
• LOG S: -3.94
• 极化表面积: 89.72 Å^2
• 可自由旋转的化学键: 7