N-[1-(4-{[(5-phenyl-1,2-oxazol-3-yl)methyl]carbamoyl}phenyl)-1H-pyrazol-4-yl]furan-3-carboxamide

• ChemBase编号: 488964
• 分子式: C25H19N5O4
• 平均质量: 453.44946
• 单一同位素质量: 453.14370411
• SMILES: n1(ncc(c1)NC(=O)c1cocc1)c1ccc(C(=O)NCc2noc(c2)c2ccccc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1ncc(c1)NC(=O)c1cocc1)NCc1noc(c1)c1ccccc1
• InChI: InChI=1S/C25H19N5O4/c31-24(26-13-20-12-23(34-29-20)17-4-2-1-3-5-17)18-6-8-22(9-7-18)30-15-21(14-27-30)28-25(32)19-10-11-33-16-19/h1-12,14-16H,13H2,(H,26,31)(H,28,32)
• InChIKey: AVJBXTLOTZJKFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-{[(5-phenyl-1,2-oxazol-3-yl)methyl]carbamoyl}phenyl)-1H-pyrazol-4-yl]furan-3-carboxamide
• IUPAC传统名: N-[1-(4-{[(5-phenyl-1,2-oxazol-3-yl)methyl]carbamoyl}phenyl)pyrazol-4-yl]furan-3-carboxamide
• 别名: N-{1-[4-({[(5-phenyl-3-isoxazolyl)methyl]amino}carbonyl)phenyl]-1H-pyrazol-4-yl}-3-furamide

理论计算性质

JChem

• Acid pKa: 12.443831
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1032186
• LogD (pH = 7.4): 3.103224
• Log P: 3.1032279
• 摩尔折射率: 126.9878 cm^3
• 极化性: 48.086926 Å^3
• 极化表面积: 115.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 3.3
• LOG S: -6.72
• 极化表面积: 115.19 Å^2
• 可自由旋转的化学键: 7