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

• ChemBase编号: 367394
• 分子式: C23H25N3O6
• 平均质量: 439.4611
• 单一同位素质量: 439.17433554
• SMILES: n1c(oc(c1CNC(=O)C1OCCC1)C)c1ccc(NC(=O)c2oc(cc2)COC)cc1
• Canonical SMILES: COCc1ccc(o1)C(=O)Nc1ccc(cc1)c1nc(c(o1)C)CNC(=O)C1CCCO1
• InChI: InChI=1S/C23H25N3O6/c1-14-18(12-24-21(27)19-4-3-11-30-19)26-23(31-14)15-5-7-16(8-6-15)25-22(28)20-10-9-17(32-20)13-29-2/h5-10,19H,3-4,11-13H2,1-2H3,(H,24,27)(H,25,28)
• InChIKey: WYZPKGSFPLSJET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methoxymethyl)-N-(4-{5-methyl-4-[(oxolan-2-ylformamido)methyl]-1,3-oxazol-2-yl}phenyl)furan-2-carboxamide
• IUPAC传统名: 5-(methoxymethyl)-N-(4-{5-methyl-4-[(oxolan-2-ylformamido)methyl]-1,3-oxazol-2-yl}phenyl)furan-2-carboxamide
• 别名: 5-(methoxymethyl)-N-[4-(5-methyl-4-{[(tetrahydro-2-furanylcarbonyl)amino]methyl}-1,3-oxazol-2-yl)phenyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 10.957721
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5570909
• LogD (pH = 7.4): 1.556983
• Log P: 1.5570972
• 摩尔折射率: 127.5224 cm^3
• 极化性: 44.479588 Å^3
• 极化表面积: 115.83 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: 7
• 质子供体: 2
• Log P: 1.06
• LOG S: -4.65
• 极化表面积: 115.83 Å^2
• 可自由旋转的化学键: 7