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

• ChemBase编号: 378339
• 分子式: C28H24N4O5
• 平均质量: 496.51396
• 单一同位素质量: 496.17466989
• SMILES: n1c(oc(c1CNC(=O)c1nc2c(cc1)cccc2)C)c1ccc(NC(=O)c2oc(cc2)COC)cc1
• Canonical SMILES: COCc1ccc(o1)C(=O)Nc1ccc(cc1)c1nc(c(o1)C)CNC(=O)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C28H24N4O5/c1-17-24(15-29-26(33)23-13-9-18-5-3-4-6-22(18)31-23)32-28(36-17)19-7-10-20(11-8-19)30-27(34)25-14-12-21(37-25)16-35-2/h3-14H,15-16H2,1-2H3,(H,29,33)(H,30,34)
• InChIKey: XUROFXVQGIIPAW-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]quinoline-2-carboxamide
• IUPAC传统名: N-[(2-{4-[5-(methoxymethyl)furan-2-amido]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]quinoline-2-carboxamide
• 别名: N-{[2-(4-{[5-(methoxymethyl)-2-furoyl]amino}phenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.963514
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.5111337
• LogD (pH = 7.4): 3.5110316
• Log P: 3.5111444
• 摩尔折射率: 148.0025 cm^3
• 极化性: 53.08395 Å^3
• 极化表面积: 119.49 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: 3.43
• LOG S: -7.36
• 极化表面积: 119.49 Å^2
• 可自由旋转的化学键: 7