N-(3-phenylprop-2-yn-1-yl)-3-(propan-2-yl)-N-propyl-1,2-oxazole-5-carboxamide

• ChemBase编号: 616085
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: c1(cc(no1)C(C)C)C(=O)N(CC#Cc1ccccc1)CCC
• Canonical SMILES: CCCN(C(=O)c1onc(c1)C(C)C)CC#Cc1ccccc1
• InChI: InChI=1S/C19H22N2O2/c1-4-12-21(13-8-11-16-9-6-5-7-10-16)19(22)18-14-17(15(2)3)20-23-18/h5-7,9-10,14-15H,4,12-13H2,1-3H3
• InChIKey: YTIGLFMRYSSLEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-phenylprop-2-yn-1-yl)-3-(propan-2-yl)-N-propyl-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-isopropyl-N-(3-phenylprop-2-yn-1-yl)-N-propyl-1,2-oxazole-5-carboxamide
• 别名: 3-isopropyl-N-(3-phenylprop-2-yn-1-yl)-N-propylisoxazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.008324
• LogD (pH = 7.4): 4.0083246
• Log P: 4.0083246
• 摩尔折射率: 89.5593 cm^3
• 极化性: 34.132015 Å^3
• 极化表面积: 46.34 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: 0
• Log P: 3.08
• LOG S: -4.09
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 7