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

• ChemBase编号: 316011
• 分子式: C23H23N3O5S
• 平均质量: 453.51082
• 单一同位素质量: 453.13584185
• SMILES: c1(c2c(cs1)OCCO2)C(=O)NCc1nc(oc1C)c1ccc(NC(=O)C2CCC2)cc1
• Canonical SMILES: O=C(C1CCC1)Nc1ccc(cc1)c1nc(c(o1)C)CNC(=O)c1scc2c1OCCO2
• InChI: InChI=1S/C23H23N3O5S/c1-13-17(11-24-22(28)20-19-18(12-32-20)29-9-10-30-19)26-23(31-13)15-5-7-16(8-6-15)25-21(27)14-3-2-4-14/h5-8,12,14H,2-4,9-11H2,1H3,(H,24,28)(H,25,27)
• InChIKey: QRDXWENIFHOSKI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.045215
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.9078143
• LogD (pH = 7.4): 2.9078183
• Log P: 2.9078193
• 摩尔折射率: 129.7947 cm^3
• 极化性: 45.32699 Å^3
• 极化表面积: 102.69 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: 2
• Log P: 3.04
• LOG S: -6.8
• 极化表面积: 102.69 Å^2
• 可自由旋转的化学键: 6