N-{4-[5-methyl-4-({spiro[2.5]octan-1-ylformamido}methyl)-1,3-oxazol-2-yl]phenyl}furan-3-carboxamide

• ChemBase编号: 472720
• 分子式: C25H27N3O4
• 平均质量: 433.49958
• 单一同位素质量: 433.20015636
• SMILES: n1c(oc(c1CNC(=O)C1C2(C1)CCCCC2)C)c1ccc(NC(=O)c2cocc2)cc1
• Canonical SMILES: O=C(C1CC21CCCCC2)NCc1nc(oc1C)c1ccc(cc1)NC(=O)c1cocc1
• InChI: InChI=1S/C25H27N3O4/c1-16-21(14-26-23(30)20-13-25(20)10-3-2-4-11-25)28-24(32-16)17-5-7-19(8-6-17)27-22(29)18-9-12-31-15-18/h5-9,12,15,20H,2-4,10-11,13-14H2,1H3,(H,26,30)(H,27,29)
• InChIKey: CLIAGJAIACKDLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[5-methyl-4-({spiro[2.5]octan-1-ylformamido}methyl)-1,3-oxazol-2-yl]phenyl}furan-3-carboxamide
• IUPAC传统名: N-{4-[5-methyl-4-({spiro[2.5]octan-1-ylformamido}methyl)-1,3-oxazol-2-yl]phenyl}furan-3-carboxamide
• 别名: N-[4-(5-methyl-4-{[(spiro[2.5]oct-1-ylcarbonyl)amino]methyl}-1,3-oxazol-2-yl)phenyl]-3-furamide

理论计算性质

JChem

• Acid pKa: 11.814089
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.6345234
• LogD (pH = 7.4): 3.6345127
• Log P: 3.6345286
• 摩尔折射率: 130.8843 cm^3
• 极化性: 45.99913 Å^3
• 极化表面积: 97.37 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: 5
• 质子供体: 2
• Log P: 3.14
• LOG S: -5.56
• 极化表面积: 97.37 Å^2
• 可自由旋转的化学键: 6