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

• ChemBase编号: 761713
• 分子式: C26H23N5O5
• 平均质量: 485.49132
• 单一同位素质量: 485.16991886
• SMILES: c1(n[nH]c2c1cccc2)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)c1n[nH]c2c1cccc2
• InChI: InChI=1S/C26H23N5O5/c1-15-21(13-27-25(33)23-19-5-3-4-6-20(19)30-31-23)29-26(35-15)16-7-9-17(10-8-16)28-24(32)22-12-11-18(36-22)14-34-2/h3-12H,13-14H2,1-2H3,(H,27,33)(H,28,32)(H,30,31)
• InChIKey: XZSZEWZTPRXAPM-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]-1H-indazole-3-carboxamide
• IUPAC传统名: N-[(2-{4-[5-(methoxymethyl)furan-2-amido]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-1H-indazole-3-carboxamide
• 别名: N-{[2-(4-{[5-(methoxymethyl)-2-furoyl]amino}phenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.213479
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.6764646
• LogD (pH = 7.4): 2.670094
• Log P: 2.6765516
• 摩尔折射率: 144.0963 cm^3
• 极化性: 50.79961 Å^3
• 极化表面积: 135.28 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: 3
• Log P: 2.8
• LOG S: -7.22
• 极化表面积: 135.28 Å^2
• 可自由旋转的化学键: 7