N-[3-(dimethylamino)-1-phenylpropyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 769515
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: c1(C(=O)NC(CCN(C)C)c2ccccc2)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)NC(c1ccccc1)CCN(C)C)C
• InChI: InChI=1S/C19H27N3O2/c1-14(2)12-16-13-18(24-21-16)19(23)20-17(10-11-22(3)4)15-8-6-5-7-9-15/h5-9,13-14,17H,10-12H2,1-4H3,(H,20,23)
• InChIKey: UFBINHQEVKCXQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.580489
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.48227015
• LogD (pH = 7.4): 1.0701709
• Log P: 2.758447
• 摩尔折射率: 96.8879 cm^3
• 极化性: 36.762783 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.53
• LOG S: -3.76
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 8