N-[3-(dimethylamino)-1-phenylpropyl]-5-methyl-1,3-oxazole-4-carboxamide

• ChemBase编号: 722731
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: c1(C(=O)NC(CCN(C)C)c2ccccc2)ncoc1C
• Canonical SMILES: CN(CCC(c1ccccc1)NC(=O)c1ncoc1C)C
• InChI: InChI=1S/C16H21N3O2/c1-12-15(17-11-21-12)16(20)18-14(9-10-19(2)3)13-7-5-4-6-8-13/h4-8,11,14H,9-10H2,1-3H3,(H,18,20)
• InChIKey: DDZYZTXHKZUFAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethylamino)-1-phenylpropyl]-5-methyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[3-(dimethylamino)-1-phenylpropyl]-5-methyl-1,3-oxazole-4-carboxamide
• 别名: N-[3-(dimethylamino)-1-phenylpropyl]-5-methyl-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.339973
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8030351
• LogD (pH = 7.4): -0.25060356
• Log P: 1.4377097
• 摩尔折射率: 82.6875 cm^3
• 极化性: 31.240532 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.36
• LOG S: -2.46
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6