N-[3-(5-methyl-4-{[4-(thiophen-2-yl)butanamido]methyl}-1,3-oxazol-2-yl)phenyl]pyridine-4-carboxamide

• ChemBase编号: 357896
• 分子式: C25H24N4O3S
• 平均质量: 460.54806
• 单一同位素质量: 460.15691165
• SMILES: n1c(oc(c1CNC(=O)CCCc1sccc1)C)c1cc(NC(=O)c2ccncc2)ccc1
• Canonical SMILES: O=C(NCc1nc(oc1C)c1cccc(c1)NC(=O)c1ccncc1)CCCc1cccs1
• InChI: InChI=1S/C25H24N4O3S/c1-17-22(16-27-23(30)9-3-7-21-8-4-14-33-21)29-25(32-17)19-5-2-6-20(15-19)28-24(31)18-10-12-26-13-11-18/h2,4-6,8,10-15H,3,7,9,16H2,1H3,(H,27,30)(H,28,31)
• InChIKey: QRCNFPJYZVYZFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(5-methyl-4-{[4-(thiophen-2-yl)butanamido]methyl}-1,3-oxazol-2-yl)phenyl]pyridine-4-carboxamide
• IUPAC传统名: N-[3-(5-methyl-4-{[4-(thiophen-2-yl)butanamido]methyl}-1,3-oxazol-2-yl)phenyl]pyridine-4-carboxamide
• 别名: N-{3-[5-methyl-4-({[4-(2-thienyl)butanoyl]amino}methyl)-1,3-oxazol-2-yl]phenyl}isonicotinamide

理论计算性质

JChem

• Acid pKa: 12.473354
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.675885
• LogD (pH = 7.4): 3.67612
• Log P: 3.6761267
• 摩尔折射率: 138.7581 cm^3
• 极化性: 48.723232 Å^3
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.11
• LOG S: -6.59
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 9