N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide

• ChemBase编号: 577464
• 分子式: C15H18N2O4S
• 平均质量: 322.37942
• 单一同位素质量: 322.09872807
• SMILES: c1(c2c(cs1)OCCO2)C(=O)NCc1noc(c1)CC(C)C
• Canonical SMILES: CC(Cc1onc(c1)CNC(=O)c1scc2c1OCCO2)C
• InChI: InChI=1S/C15H18N2O4S/c1-9(2)5-11-6-10(17-21-11)7-16-15(18)14-13-12(8-22-14)19-3-4-20-13/h6,8-9H,3-5,7H2,1-2H3,(H,16,18)
• InChIKey: KXYHAFPMIQMALU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide
• IUPAC传统名: N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide
• 别名: N-[(5-isobutylisoxazol-3-yl)methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.223079
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0977368
• LogD (pH = 7.4): 2.0977373
• Log P: 2.097738
• 摩尔折射率: 82.2361 cm^3
• 极化性: 30.955492 Å^3
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.1
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 5