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

• ChemBase编号: 492286
• 分子式: C25H29N3O4
• 平均质量: 435.51546
• 单一同位素质量: 435.21580642
• SMILES: c1(nc(c(o1)C)CNC(=O)CC(C)C)c1c(NC(=O)CCOc2ccccc2)cccc1
• Canonical SMILES: CC(CC(=O)NCc1nc(oc1C)c1ccccc1NC(=O)CCOc1ccccc1)C
• InChI: InChI=1S/C25H29N3O4/c1-17(2)15-24(30)26-16-22-18(3)32-25(28-22)20-11-7-8-12-21(20)27-23(29)13-14-31-19-9-5-4-6-10-19/h4-12,17H,13-16H2,1-3H3,(H,26,30)(H,27,29)
• InChIKey: PVMHNFLAZYBYPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-({5-methyl-2-[2-(3-phenoxypropanamido)phenyl]-1,3-oxazol-4-yl}methyl)butanamide
• IUPAC传统名: 3-methyl-N-({5-methyl-2-[2-(3-phenoxypropanamido)phenyl]-1,3-oxazol-4-yl}methyl)butanamide
• 别名: 3-methyl-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: 12.663336
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.5893028
• LogD (pH = 7.4): 3.5893037
• Log P: 3.5893059
• 摩尔折射率: 133.7147 cm^3
• 极化性: 47.598465 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: 2.48
• LOG S: -6.11
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 9