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

• ChemBase编号: 360334
• 分子式: C25H29N3O3
• 平均质量: 419.51606
• 单一同位素质量: 419.2208918
• SMILES: n1c(oc(c1CNC(=O)CCC(C)C)C)c1ccc(NC(=O)Cc2ccccc2)cc1
• Canonical SMILES: CC(CCC(=O)NCc1nc(oc1C)c1ccc(cc1)NC(=O)Cc1ccccc1)C
• InChI: InChI=1S/C25H29N3O3/c1-17(2)9-14-23(29)26-16-22-18(3)31-25(28-22)20-10-12-21(13-11-20)27-24(30)15-19-7-5-4-6-8-19/h4-8,10-13,17H,9,14-16H2,1-3H3,(H,26,29)(H,27,30)
• InChIKey: PWQNCYAETZJJLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.410193
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.114293
• LogD (pH = 7.4): 4.114298
• Log P: 4.1142983
• 摩尔折射率: 132.3761 cm^3
• 极化性: 46.916233 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: 3.65
• LOG S: -6.65
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 8