N-{2-[4-({[3-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]formamido}methyl)-5-methyl-1,3-oxazol-2-yl]phenyl}pyridine-2-carboxamide

• ChemBase编号: 316495
• 分子式: C29H26N4O4
• 平均质量: 494.54114
• 单一同位素质量: 494.19540533
• SMILES: c1(nc(c(o1)C)CNC(=O)c1cc(C#CC(O)(C)C)ccc1)c1c(NC(=O)c2ncccc2)cccc1
• Canonical SMILES: O=C(c1cccc(c1)C#CC(O)(C)C)NCc1nc(oc1C)c1ccccc1NC(=O)c1ccccn1
• InChI: InChI=1S/C29H26N4O4/c1-19-25(18-31-26(34)21-10-8-9-20(17-21)14-15-29(2,3)36)33-28(37-19)22-11-4-5-12-23(22)32-27(35)24-13-6-7-16-30-24/h4-13,16-17,36H,18H2,1-3H3,(H,31,34)(H,32,35)
• InChIKey: SHNYFHUISQNEKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-({[3-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]formamido}methyl)-5-methyl-1,3-oxazol-2-yl]phenyl}pyridine-2-carboxamide
• IUPAC传统名: N-{2-[4-({[3-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]formamido}methyl)-5-methyl-1,3-oxazol-2-yl]phenyl}pyridine-2-carboxamide
• 别名: N-{2-[4-({[3-(3-hydroxy-3-methyl-1-butyn-1-yl)benzoyl]amino}methyl)-5-methyl-1,3-oxazol-2-yl]phenyl}-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.786973
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.6834311
• LogD (pH = 7.4): 3.6834216
• Log P: 3.6834388
• 摩尔折射率: 149.5936 cm^3
• 极化性: 53.05285 Å^3
• 极化表面积: 117.35 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: 6
• 质子供体: 3
• Log P: 1.48
• LOG S: -7.95
• 极化表面积: 117.35 Å^2
• 可自由旋转的化学键: 8