N-(2-{4-[(2-methoxy-2-phenylacetamido)methyl]-5-methyl-1,3-oxazol-2-yl}phenyl)benzamide

• ChemBase编号: 478479
• 分子式: C27H25N3O4
• 平均质量: 455.5051
• 单一同位素质量: 455.1845063
• SMILES: c1(nc(c(o1)C)CNC(=O)C(c1ccccc1)OC)c1c(NC(=O)c2ccccc2)cccc1
• Canonical SMILES: COC(c1ccccc1)C(=O)NCc1nc(oc1C)c1ccccc1NC(=O)c1ccccc1
• InChI: InChI=1S/C27H25N3O4/c1-18-23(17-28-26(32)24(33-2)19-11-5-3-6-12-19)30-27(34-18)21-15-9-10-16-22(21)29-25(31)20-13-7-4-8-14-20/h3-16,24H,17H2,1-2H3,(H,28,32)(H,29,31)
• InChIKey: INZROERUEBZHNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{4-[(2-methoxy-2-phenylacetamido)methyl]-5-methyl-1,3-oxazol-2-yl}phenyl)benzamide
• IUPAC传统名: N-(2-{4-[(2-methoxy-2-phenylacetamido)methyl]-5-methyl-1,3-oxazol-2-yl}phenyl)benzamide
• 别名: N-{2-[4-({[methoxy(phenyl)acetyl]amino}methyl)-5-methyl-1,3-oxazol-2-yl]phenyl}benzamide

理论计算性质

JChem

• Acid pKa: 12.541374
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.0197453
• LogD (pH = 7.4): 4.0197453
• Log P: 4.019748
• 摩尔折射率: 140.7585 cm^3
• 极化性: 49.810566 Å^3
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.33
• LOG S: -5.5
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 7