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

• ChemBase编号: 333486
• 分子式: C18H21N3O3S
• 平均质量: 359.44264
• 单一同位素质量: 359.13036255
• SMILES: c1(nc(oc1)COc1cc2nc(sc2cc1)C)C(=O)NC(CC)CC
• Canonical SMILES: CCC(NC(=O)c1coc(n1)COc1ccc2c(c1)nc(s2)C)CC
• InChI: InChI=1S/C18H21N3O3S/c1-4-12(5-2)20-18(22)15-9-24-17(21-15)10-23-13-6-7-16-14(8-13)19-11(3)25-16/h6-9,12H,4-5,10H2,1-3H3,(H,20,22)
• InChIKey: YHOTXICIGRAKPF-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-(pentan-3-yl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-(pentan-3-yl)-1,3-oxazole-4-carboxamide
• 别名: N-(1-ethylpropyl)-2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.337117
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0938218
• LogD (pH = 7.4): 3.0969462
• Log P: 3.0969906
• 摩尔折射率: 94.5001 cm^3
• 极化性: 37.528725 Å^3
• 极化表面积: 77.25 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: 5
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.69
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7