N-[(2-{4-[5-(methoxymethyl)furan-2-amido]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

• ChemBase编号: 693295
• 分子式: C26H26N4O6
• 平均质量: 490.50784
• 单一同位素质量: 490.18523457
• SMILES: c1(noc2c1CCCC2)C(=O)NCc1nc(oc1C)c1ccc(NC(=O)c2oc(cc2)COC)cc1
• Canonical SMILES: COCc1ccc(o1)C(=O)Nc1ccc(cc1)c1nc(c(o1)C)CNC(=O)c1noc2c1CCCC2
• InChI: InChI=1S/C26H26N4O6/c1-15-20(13-27-25(32)23-19-5-3-4-6-21(19)36-30-23)29-26(34-15)16-7-9-17(10-8-16)28-24(31)22-12-11-18(35-22)14-33-2/h7-12H,3-6,13-14H2,1-2H3,(H,27,32)(H,28,31)
• InChIKey: LYZKGQMSSUWJRZ-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]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
• IUPAC传统名: N-[(2-{4-[5-(methoxymethyl)furan-2-amido]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
• 别名: N-{[2-(4-{[5-(methoxymethyl)-2-furoyl]amino}phenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4,5,6,7-tetrahydro-1,2-benzisoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.943236
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.9343767
• LogD (pH = 7.4): 2.9342651
• Log P: 2.9343832
• 摩尔折射率: 143.0369 cm^3
• 极化性: 49.02554 Å^3
• 极化表面积: 132.63 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: 8
• 质子供体: 2
• Log P: 2.35
• LOG S: -6.95
• 极化表面积: 132.63 Å^2
• 可自由旋转的化学键: 7