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

• ChemBase编号: 360705
• 分子式: C25H23N5O4
• 平均质量: 457.48122
• 单一同位素质量: 457.17500424
• SMILES: c1(nc(c(o1)C)CNC(=O)c1nccnc1)c1c(NC(=O)CCOc2ccccc2)cccc1
• Canonical SMILES: O=C(Nc1ccccc1c1nc(c(o1)C)CNC(=O)c1cnccn1)CCOc1ccccc1
• InChI: InChI=1S/C25H23N5O4/c1-17-21(16-28-24(32)22-15-26-12-13-27-22)30-25(34-17)19-9-5-6-10-20(19)29-23(31)11-14-33-18-7-3-2-4-8-18/h2-10,12-13,15H,11,14,16H2,1H3,(H,28,32)(H,29,31)
• InChIKey: REMXOHBLRUYYCK-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)pyrazine-2-carboxamide
• IUPAC传统名: N-({5-methyl-2-[2-(3-phenoxypropanamido)phenyl]-1,3-oxazol-4-yl}methyl)pyrazine-2-carboxamide
• 别名: N-[(5-methyl-2-{2-[(3-phenoxypropanoyl)amino]phenyl}-1,3-oxazol-4-yl)methyl]-2-pyrazinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.570743
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.9618589
• LogD (pH = 7.4): 1.9618595
• Log P: 1.9618623
• 摩尔折射率: 135.9229 cm^3
• 极化性: 47.840397 Å^3
• 极化表面积: 119.24 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: 7
• 质子供体: 2
• Log P: 1.71
• LOG S: -5.89
• 极化表面积: 119.24 Å^2
• 可自由旋转的化学键: 9