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

• ChemBase编号: 464444
• 分子式: C27H29N5O4
• 平均质量: 487.55026
• 单一同位素质量: 487.22195443
• SMILES: c1(nc(c(o1)C)CNC(=O)c1cc(n[nH]1)C(C)C)c1c(NC(=O)CCOc2ccccc2)cccc1
• Canonical SMILES: O=C(Nc1ccccc1c1nc(c(o1)C)CNC(=O)c1[nH]nc(c1)C(C)C)CCOc1ccccc1
• InChI: InChI=1S/C27H29N5O4/c1-17(2)22-15-23(32-31-22)26(34)28-16-24-18(3)36-27(30-24)20-11-7-8-12-21(20)29-25(33)13-14-35-19-9-5-4-6-10-19/h4-12,15,17H,13-14,16H2,1-3H3,(H,28,34)(H,29,33)(H,31,32)
• InChIKey: CNLSCXNMGXYDSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.745164
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.6103032
• LogD (pH = 7.4): 3.6085236
• Log P: 3.6104343
• 摩尔折射率: 147.9665 cm^3
• 极化性: 51.878765 Å^3
• 极化表面积: 122.14 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 3.4
• LOG S: -7.43
• 极化表面积: 122.14 Å^2
• 可自由旋转的化学键: 9