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

• ChemBase编号: 730326
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: c1(nc(oc1)COc1cc2nc(sc2cc1)C)C(=O)NC(CC)CCC
• Canonical SMILES: CCCC(NC(=O)c1coc(n1)COc1ccc2c(c1)nc(s2)C)CC
• InChI: InChI=1S/C19H23N3O3S/c1-4-6-13(5-2)21-19(23)16-10-25-18(22-16)11-24-14-7-8-17-15(9-14)20-12(3)26-17/h7-10,13H,4-6,11H2,1-3H3,(H,21,23)
• InChIKey: FNPAQTDWSOGYIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -4.25
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 1
• Log P: 2.72

JChem

• 摩尔折射率: 99.1011 cm^3
• 极化性: 39.36578 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 12.33699
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5383904
• LogD (pH = 7.4): 3.5415149
• Log P: 3.5415592