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

• ChemBase编号: 728249
• 分子式: C18H19N3O4S
• 平均质量: 373.42616
• 单一同位素质量: 373.1096271
• SMILES: c1(nc(oc1)COc1cc2nc(sc2cc1)C)C(=O)NCC1COCC1
• Canonical SMILES: Cc1sc2c(n1)cc(cc2)OCc1occ(n1)C(=O)NCC1COCC1
• InChI: InChI=1S/C18H19N3O4S/c1-11-20-14-6-13(2-3-16(14)26-11)24-10-17-21-15(9-25-17)18(22)19-7-12-4-5-23-8-12/h2-3,6,9,12H,4-5,7-8,10H2,1H3,(H,19,22)
• InChIKey: WBTOMAWYALNERC-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-(oxolan-3-ylmethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-(oxolan-3-ylmethyl)-1,3-oxazole-4-carboxamide
• 别名: 2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-(tetrahydrofuran-3-ylmethyl)-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.2132225
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2941688
• LogD (pH = 7.4): 1.2972918
• Log P: 1.2973378
• 摩尔折射率: 94.8784 cm^3
• 极化性: 37.529675 Å^3
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.25
• LOG S: -3.45
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 6