N-({2-[2-(2,5-dimethylfuran-3-amido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-2,3-dihydro-1,4-benzodioxine-2-carboxamide

• ChemBase编号: 463026
• 分子式: C27H25N3O6
• 平均质量: 487.5039
• 单一同位素质量: 487.17433554
• SMILES: c1(C(=O)Nc2c(c3nc(c(o3)C)CNC(=O)C3Oc4c(OC3)cccc4)cccc2)c(oc(c1)C)C
• Canonical SMILES: O=C(C1COc2c(O1)cccc2)NCc1nc(oc1C)c1ccccc1NC(=O)c1cc(oc1C)C
• InChI: InChI=1S/C27H25N3O6/c1-15-12-19(16(2)34-15)25(31)29-20-9-5-4-8-18(20)27-30-21(17(3)35-27)13-28-26(32)24-14-33-22-10-6-7-11-23(22)36-24/h4-12,24H,13-14H2,1-3H3,(H,28,32)(H,29,31)
• InChIKey: MTAPCLJISWJDLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[2-(2,5-dimethylfuran-3-amido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-2,3-dihydro-1,4-benzodioxine-2-carboxamide
• IUPAC传统名: N-({2-[2-(2,5-dimethylfuran-3-amido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-2,3-dihydro-1,4-benzodioxine-2-carboxamide
• 别名: N-[(2-{2-[(2,5-dimethyl-3-furoyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.689256
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.1964688
• LogD (pH = 7.4): 3.1964514
• Log P: 3.1964724
• 摩尔折射率: 142.9616 cm^3
• 极化性: 50.186203 Å^3
• 极化表面积: 115.83 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: 7
• 质子供体: 2
• Log P: 2.1
• LOG S: -6.05
• 极化表面积: 115.83 Å^2
• 可自由旋转的化学键: 6