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

• ChemBase编号: 334984
• 分子式: C26H29N5O5
• 平均质量: 491.53896
• 单一同位素质量: 491.21686905
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCc1nc(oc1C)c1ccc(NC(=O)c2oc(cc2)COC)cc1
• Canonical SMILES: COCc1ccc(o1)C(=O)Nc1ccc(cc1)c1nc(c(o1)C)CNC(=O)c1cc(nn1C)C(C)C
• InChI: InChI=1S/C26H29N5O5/c1-15(2)20-12-22(31(4)30-20)24(32)27-13-21-16(3)35-26(29-21)17-6-8-18(9-7-17)28-25(33)23-11-10-19(36-23)14-34-5/h6-12,15H,13-14H2,1-5H3,(H,27,32)(H,28,33)
• InChIKey: KVIPYPZIDLDXAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.963324
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6903105
• LogD (pH = 7.4): 2.6902792
• Log P: 2.690393
• 摩尔折射率: 157.027 cm^3
• 极化性: 50.531822 Å^3
• 极化表面积: 124.42 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: 8
• 质子供体: 2
• Log P: 2.33
• LOG S: -7.63
• 极化表面积: 124.42 Å^2
• 可自由旋转的化学键: 7