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

• ChemBase编号: 472225
• 分子式: C27H25N3O6
• 平均质量: 487.5039
• 单一同位素质量: 487.17433554
• SMILES: n1c(oc(c1CNC(=O)C1Oc2c(C1)cccc2)C)c1ccc(NC(=O)c2oc(cc2)COC)cc1
• Canonical SMILES: COCc1ccc(o1)C(=O)Nc1ccc(cc1)c1nc(c(o1)C)CNC(=O)C1Cc2c(O1)cccc2
• InChI: InChI=1S/C27H25N3O6/c1-16-21(14-28-25(31)24-13-18-5-3-4-6-22(18)36-24)30-27(34-16)17-7-9-19(10-8-17)29-26(32)23-12-11-20(35-23)15-33-2/h3-12,24H,13-15H2,1-2H3,(H,28,31)(H,29,32)
• InChIKey: UJLJQFWKCXTMOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.956207
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8822072
• LogD (pH = 7.4): 2.882099
• Log P: 2.8822134
• 摩尔折射率: 142.7997 cm^3
• 极化性: 50.339752 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: 2.21
• LOG S: -6.01
• 极化表面积: 115.83 Å^2
• 可自由旋转的化学键: 7