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

• ChemBase编号: 736505
• 分子式: C20H23N3O4S
• 平均质量: 401.47932
• 单一同位素质量: 401.14092723
• SMILES: c1(nc(oc1)COc1cc2nc(sc2cc1)C)C(=O)NCCCC1COCC1
• Canonical SMILES: Cc1sc2c(n1)cc(cc2)OCc1occ(n1)C(=O)NCCCC1COCC1
• InChI: InChI=1S/C20H23N3O4S/c1-13-22-16-9-15(4-5-18(16)28-13)26-12-19-23-17(11-27-19)20(24)21-7-2-3-14-6-8-25-10-14/h4-5,9,11,14H,2-3,6-8,10,12H2,1H3,(H,21,24)
• InChIKey: IBOVZJZGJLCJIC-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-[3-(oxolan-3-yl)propyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-[3-(oxolan-3-yl)propyl]-1,3-oxazole-4-carboxamide
• 别名: 2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-[3-(tetrahydrofuran-3-yl)propyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.217943
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1417494
• LogD (pH = 7.4): 2.1448724
• Log P: 2.1449184
• 摩尔折射率: 104.1792 cm^3
• 极化性: 41.196514 Å^3
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.84
• LOG S: -2.84
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 8