5-(methoxymethyl)-N-{4-[5-methyl-4-({spiro[2.4]heptan-1-ylformamido}methyl)-1,3-oxazol-2-yl]phenyl}thiophene-2-carboxamide

• ChemBase编号: 391333
• 分子式: C26H29N3O4S
• 平均质量: 479.59116
• 单一同位素质量: 479.18787742
• SMILES: n1c(oc(c1CNC(=O)C1C2(C1)CCCC2)C)c1ccc(NC(=O)c2sc(cc2)COC)cc1
• Canonical SMILES: COCc1ccc(s1)C(=O)Nc1ccc(cc1)c1nc(c(o1)C)CNC(=O)C1CC21CCCC2
• InChI: InChI=1S/C26H29N3O4S/c1-16-21(14-27-23(30)20-13-26(20)11-3-4-12-26)29-25(33-16)17-5-7-18(8-6-17)28-24(31)22-10-9-19(34-22)15-32-2/h5-10,20H,3-4,11-15H2,1-2H3,(H,27,30)(H,28,31)
• InChIKey: RDSNPSKWHGVKOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methoxymethyl)-N-{4-[5-methyl-4-({spiro[2.4]heptan-1-ylformamido}methyl)-1,3-oxazol-2-yl]phenyl}thiophene-2-carboxamide
• IUPAC传统名: 5-(methoxymethyl)-N-{4-[5-methyl-4-({spiro[2.4]heptan-1-ylformamido}methyl)-1,3-oxazol-2-yl]phenyl}thiophene-2-carboxamide
• 别名: 5-(methoxymethyl)-N-[4-(5-methyl-4-{[(spiro[2.4]hept-1-ylcarbonyl)amino]methyl}-1,3-oxazol-2-yl)phenyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 11.700003
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.9708066
• LogD (pH = 7.4): 3.970791
• Log P: 3.9708118
• 摩尔折射率: 142.011 cm^3
• 极化性: 50.34233 Å^3
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.16
• LOG S: -7.47
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 7