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

• ChemBase编号: 320999
• 分子式: C27H22N4O3S
• 平均质量: 482.55358
• 单一同位素质量: 482.14126158
• SMILES: n1c(oc(c1CNC(=O)c1nc2c(cc1)cccc2)C)c1cc(NC(=O)c2sc(cc2)C)ccc1
• Canonical SMILES: Cc1ccc(s1)C(=O)Nc1cccc(c1)c1nc(c(o1)C)CNC(=O)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C27H22N4O3S/c1-16-10-13-24(35-16)26(33)29-20-8-5-7-19(14-20)27-31-23(17(2)34-27)15-28-25(32)22-12-11-18-6-3-4-9-21(18)30-22/h3-14H,15H2,1-2H3,(H,28,32)(H,29,33)
• InChIKey: FKGWUEUSUQDUEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.908011
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.213853
• LogD (pH = 7.4): 5.213849
• Log P: 5.213862
• 摩尔折射率: 146.1132 cm^3
• 极化性: 52.271263 Å^3
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.95
• LOG S: -8.27
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 6