2,5-dimethyl-N-(2-{5-methyl-4-[(4-phenylbutanamido)methyl]-1,3-oxazol-2-yl}phenyl)furan-3-carboxamide

• ChemBase编号: 386847
• 分子式: C28H29N3O4
• 平均质量: 471.54756
• 单一同位素质量: 471.21580642
• SMILES: c1(C(=O)Nc2c(c3nc(c(o3)C)CNC(=O)CCCc3ccccc3)cccc2)c(oc(c1)C)C
• Canonical SMILES: O=C(NCc1nc(oc1C)c1ccccc1NC(=O)c1cc(oc1C)C)CCCc1ccccc1
• InChI: InChI=1S/C28H29N3O4/c1-18-16-23(19(2)34-18)27(33)30-24-14-8-7-13-22(24)28-31-25(20(3)35-28)17-29-26(32)15-9-12-21-10-5-4-6-11-21/h4-8,10-11,13-14,16H,9,12,15,17H2,1-3H3,(H,29,32)(H,30,33)
• InChIKey: OLAFAUCTXWZSDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-N-(2-{5-methyl-4-[(4-phenylbutanamido)methyl]-1,3-oxazol-2-yl}phenyl)furan-3-carboxamide
• IUPAC传统名: 2,5-dimethyl-N-(2-{5-methyl-4-[(4-phenylbutanamido)methyl]-1,3-oxazol-2-yl}phenyl)furan-3-carboxamide
• 别名: 2,5-dimethyl-N-[2-(5-methyl-4-{[(4-phenylbutanoyl)amino]methyl}-1,3-oxazol-2-yl)phenyl]-3-furamide

理论计算性质

JChem

• Acid pKa: 11.857534
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.5202823
• LogD (pH = 7.4): 4.5202713
• Log P: 4.5202856
• 摩尔折射率: 146.6839 cm^3
• 极化性: 51.36678 Å^3
• 极化表面积: 97.37 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: 5
• 质子供体: 2
• Log P: 2.9
• LOG S: -7.33
• 极化表面积: 97.37 Å^2
• 可自由旋转的化学键: 9