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

• ChemBase编号: 748908
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: c1(ncoc1C)C(=O)NCCN(CCc1ccccc1)C
• Canonical SMILES: CN(CCc1ccccc1)CCNC(=O)c1ncoc1C
• InChI: InChI=1S/C16H21N3O2/c1-13-15(18-12-21-13)16(20)17-9-11-19(2)10-8-14-6-4-3-5-7-14/h3-7,12H,8-11H2,1-2H3,(H,17,20)
• InChIKey: IUOYQWDJMZXYPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.239283
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2583345
• LogD (pH = 7.4): 0.49501148
• Log P: 1.606644
• 摩尔折射率: 82.9069 cm^3
• 极化性: 31.167452 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: 4
• 质子供体: 1
• Log P: 2.07
• LOG S: -2.5
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 7