N-{2-[4-(dimethylamino)phenyl]ethyl}-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 639124
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: c1(cc(no1)CC(C)C)C(=O)NCCc1ccc(N(C)C)cc1
• Canonical SMILES: CC(Cc1noc(c1)C(=O)NCCc1ccc(cc1)N(C)C)C
• InChI: InChI=1S/C18H25N3O2/c1-13(2)11-15-12-17(23-20-15)18(22)19-10-9-14-5-7-16(8-6-14)21(3)4/h5-8,12-13H,9-11H2,1-4H3,(H,19,22)
• InChIKey: PAPFDYQKMYHXEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-(dimethylamino)phenyl]ethyl}-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-{2-[4-(dimethylamino)phenyl]ethyl}-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• 别名: N-{2-[4-(dimethylamino)phenyl]ethyl}-3-isobutyl-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.456816
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9156337
• LogD (pH = 7.4): 3.015315
• Log P: 3.0167806
• 摩尔折射率: 93.5168 cm^3
• 极化性: 34.538155 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.65
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 7