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

• ChemBase编号: 516155
• 分子式: C26H27N5O4
• 平均质量: 473.52368
• 单一同位素质量: 473.20630437
• SMILES: c1(nc(c(o1)C)CNC(=O)c1cn(nc1)CC)c1c(NC(=O)CCOc2ccccc2)cccc1
• Canonical SMILES: CCn1ncc(c1)C(=O)NCc1nc(oc1C)c1ccccc1NC(=O)CCOc1ccccc1
• InChI: InChI=1S/C26H27N5O4/c1-3-31-17-19(15-28-31)25(33)27-16-23-18(2)35-26(30-23)21-11-7-8-12-22(21)29-24(32)13-14-34-20-9-5-4-6-10-20/h4-12,15,17H,3,13-14,16H2,1-2H3,(H,27,33)(H,29,32)
• InChIKey: QRHBLEJCWFAGKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.54739
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7960086
• LogD (pH = 7.4): 2.7960217
• Log P: 2.7960248
• 摩尔折射率: 154.2607 cm^3
• 极化性: 50.038654 Å^3
• 极化表面积: 111.28 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: 7
• 质子供体: 2
• Log P: 2.11
• LOG S: -6.94
• 极化表面积: 111.28 Å^2
• 可自由旋转的化学键: 9