5-tert-butyl-4-[(3-oxo-2,3-dihydro-1,2-benzothiazol-2-yl)methyl]furan-2-carboxamide

• ChemBase编号: 392585
• 分子式: C17H18N2O3S
• 平均质量: 330.40142
• 单一同位素质量: 330.10381345
• SMILES: n1(c(=O)c2c(s1)cccc2)Cc1c(oc(c1)C(=O)N)C(C)(C)C
• Canonical SMILES: NC(=O)c1cc(c(o1)C(C)(C)C)Cn1sc2c(c1=O)cccc2
• InChI: InChI=1S/C17H18N2O3S/c1-17(2,3)14-10(8-12(22-14)15(18)20)9-19-16(21)11-6-4-5-7-13(11)23-19/h4-8H,9H2,1-3H3,(H2,18,20)
• InChIKey: PFCCXGPETSGGDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-tert-butyl-4-[(3-oxo-2,3-dihydro-1,2-benzothiazol-2-yl)methyl]furan-2-carboxamide
• IUPAC传统名: 5-tert-butyl-4-[(3-oxo-1,2-benzothiazol-2-yl)methyl]furan-2-carboxamide
• 别名: 5-tert-butyl-4-[(3-oxo-1,2-benzisothiazol-2(3H)-yl)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 13.723791
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6820257
• LogD (pH = 7.4): 2.682026
• Log P: 2.6820257
• 摩尔折射率: 89.0305 cm^3
• 极化性: 33.921764 Å^3
• 极化表面积: 76.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.67
• LOG S: -3.89
• 极化表面积: 78.23 Å^2
• 可自由旋转的化学键: 4