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

• ChemBase编号: 338773
• 分子式: C25H29N3O3
• 平均质量: 419.51606
• 单一同位素质量: 419.2208918
• SMILES: c1(nc(c(o1)C)CNC(=O)CC(CC)C)c1c(NC(=O)Cc2ccccc2)cccc1
• Canonical SMILES: CCC(CC(=O)NCc1nc(oc1C)c1ccccc1NC(=O)Cc1ccccc1)C
• InChI: InChI=1S/C25H29N3O3/c1-4-17(2)14-23(29)26-16-22-18(3)31-25(28-22)20-12-8-9-13-21(20)27-24(30)15-19-10-6-5-7-11-19/h5-13,17H,4,14-16H2,1-3H3,(H,26,29)(H,27,30)
• InChIKey: RYRKAHUEZQNHQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.57927
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.114295
• LogD (pH = 7.4): 4.1142955
• Log P: 4.1142983
• 摩尔折射率: 132.3761 cm^3
• 极化性: 46.920704 Å^3
• 极化表面积: 84.23 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: 4
• 质子供体: 2
• Log P: 2.62
• LOG S: -6.35
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 8