N-(2-{4-[(3-cyclopentylpropanamido)methyl]-5-methyl-1,3-oxazol-2-yl}phenyl)-3-phenoxypropanamide

• ChemBase编号: 328025
• 分子式: C28H33N3O4
• 平均质量: 475.57932
• 单一同位素质量: 475.24710655
• SMILES: c1(nc(c(o1)C)CNC(=O)CCC1CCCC1)c1c(NC(=O)CCOc2ccccc2)cccc1
• Canonical SMILES: O=C(Nc1ccccc1c1nc(c(o1)C)CNC(=O)CCC1CCCC1)CCOc1ccccc1
• InChI: InChI=1S/C28H33N3O4/c1-20-25(19-29-26(32)16-15-21-9-5-6-10-21)31-28(35-20)23-13-7-8-14-24(23)30-27(33)17-18-34-22-11-3-2-4-12-22/h2-4,7-8,11-14,21H,5-6,9-10,15-19H2,1H3,(H,29,32)(H,30,33)
• InChIKey: SAXHKKGVUINZJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{4-[(3-cyclopentylpropanamido)methyl]-5-methyl-1,3-oxazol-2-yl}phenyl)-3-phenoxypropanamide
• IUPAC传统名: N-(2-{4-[(3-cyclopentylpropanamido)methyl]-5-methyl-1,3-oxazol-2-yl}phenyl)-3-phenoxypropanamide
• 别名: 3-cyclopentyl-N-[(5-methyl-2-{2-[(3-phenoxypropanoyl)amino]phenyl}-1,3-oxazol-4-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 12.663564
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.459283
• LogD (pH = 7.4): 4.459284
• Log P: 4.459286
• 摩尔折射率: 145.7155 cm^3
• 极化性: 52.39427 Å^3
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.64
• LOG S: -6.91
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 11