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

• ChemBase编号: 351071
• 分子式: C26H31N3O4
• 平均质量: 449.54204
• 单一同位素质量: 449.23145649
• SMILES: c1(nc(c(o1)C)CNC(=O)CC(C)(C)C)c1c(NC(=O)CCOc2ccccc2)cccc1
• Canonical SMILES: O=C(Nc1ccccc1c1nc(c(o1)C)CNC(=O)CC(C)(C)C)CCOc1ccccc1
• InChI: InChI=1S/C26H31N3O4/c1-18-22(17-27-24(31)16-26(2,3)4)29-25(33-18)20-12-8-9-13-21(20)28-23(30)14-15-32-19-10-6-5-7-11-19/h5-13H,14-17H2,1-4H3,(H,27,31)(H,28,30)
• InChIKey: XHNSIYWNZGSVLK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.649654
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.88935
• LogD (pH = 7.4): 3.8893507
• Log P: 3.889353
• 摩尔折射率: 138.1898 cm^3
• 极化性: 49.439636 Å^3
• 极化表面积: 93.46 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: 5
• 质子供体: 2
• Log P: 2.88
• LOG S: -6.6
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 10