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

• ChemBase编号: 353367
• 分子式: C27H22N4O4
• 平均质量: 466.48798
• 单一同位素质量: 466.1641052
• SMILES: n1c(oc(c1CNC(=O)c1nc2c(cc1)cccc2)C)c1cc(NC(=O)c2c(occ2)C)ccc1
• Canonical SMILES: Cc1oc(nc1CNC(=O)c1ccc2c(n1)cccc2)c1cccc(c1)NC(=O)c1ccoc1C
• InChI: InChI=1S/C27H22N4O4/c1-16-21(12-13-34-16)25(32)29-20-8-5-7-19(14-20)27-31-24(17(2)35-27)15-28-26(33)23-11-10-18-6-3-4-9-22(18)30-23/h3-14H,15H2,1-2H3,(H,28,33)(H,29,32)
• InChIKey: QYLNEUGKYQDYCZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.812389
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.9949176
• LogD (pH = 7.4): 3.9949107
• Log P: 3.9949267
• 摩尔折射率: 141.8301 cm^3
• 极化性: 50.475914 Å^3
• 极化表面积: 110.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.81
• LOG S: -7.34
• 极化表面积: 110.26 Å^2
• 可自由旋转的化学键: 6