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

• ChemBase编号: 321458
• 分子式: C15H19N3O2
• 平均质量: 273.33026
• 单一同位素质量: 273.14772686
• SMILES: c1(ncoc1C)C(=O)NCCc1ccc(N(C)C)cc1
• Canonical SMILES: CN(c1ccc(cc1)CCNC(=O)c1ncoc1C)C
• InChI: InChI=1S/C15H19N3O2/c1-11-14(17-10-20-11)15(19)16-9-8-12-4-6-13(7-5-12)18(2)3/h4-7,10H,8-9H2,1-3H3,(H,16,19)
• InChIKey: LFKPXPZJMRZSOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.252336
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5948976
• LogD (pH = 7.4): 1.6946115
• Log P: 1.6960434
• 摩尔折射率: 79.3164 cm^3
• 极化性: 29.021847 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.35
• LOG S: -2.35
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5