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

• ChemBase编号: 508705
• 分子式: C23H21N5O5
• 平均质量: 447.44334
• 单一同位素质量: 447.1542688
• SMILES: c1(cc(n[nH]1)C(=O)C)C(=O)NCc1nc(oc1C)c1cc(NC(=O)c2c(occ2)C)ccc1
• Canonical SMILES: Cc1oc(nc1CNC(=O)c1[nH]nc(c1)C(=O)C)c1cccc(c1)NC(=O)c1ccoc1C
• InChI: InChI=1S/C23H21N5O5/c1-12(29)18-10-19(28-27-18)22(31)24-11-20-14(3)33-23(26-20)15-5-4-6-16(9-15)25-21(30)17-7-8-32-13(17)2/h4-10H,11H2,1-3H3,(H,24,31)(H,25,30)(H,27,28)
• InChIKey: UTXGAUOZSVWINC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.860768
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.617258
• LogD (pH = 7.4): 1.493675
• Log P: 1.6191047
• 摩尔折射率: 131.8765 cm^3
• 极化性: 44.498642 Å^3
• 极化表面积: 143.12 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: 3
• Log P: 1.94
• LOG S: -6.35
• 极化表面积: 143.12 Å^2
• 可自由旋转的化学键: 7