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

• ChemBase编号: 351921
• 分子式: C25H28N4O4
• 平均质量: 448.51422
• 单一同位素质量: 448.2110554
• SMILES: n1c(oc(c1CNC(=O)CCC(=O)N(C)C)C)c1ccc(NC(=O)Cc2ccccc2)cc1
• Canonical SMILES: O=C(NCc1nc(oc1C)c1ccc(cc1)NC(=O)Cc1ccccc1)CCC(=O)N(C)C
• InChI: InChI=1S/C25H28N4O4/c1-17-21(16-26-22(30)13-14-24(32)29(2)3)28-25(33-17)19-9-11-20(12-10-19)27-23(31)15-18-7-5-4-6-8-18/h4-12H,13-16H2,1-3H3,(H,26,30)(H,27,31)
• InChIKey: BMJFRMSNBBZBQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.320017
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7028732
• LogD (pH = 7.4): 1.7028776
• Log P: 1.7028781
• 摩尔折射率: 136.5075 cm^3
• 极化性: 48.12893 Å^3
• 极化表面积: 104.54 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: 1.59
• LOG S: -5.33
• 极化表面积: 104.54 Å^2
• 可自由旋转的化学键: 9