5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-(3-phenylprop-2-yn-1-yl)-N-(prop-2-en-1-yl)furan-2-carboxamide

• ChemBase编号: 486287
• 分子式: C22H21NO3
• 平均质量: 347.40704
• 单一同位素质量: 347.15214354
• SMILES: c1(C(=O)N(CC#Cc2ccccc2)CC=C)oc(C#CC(O)(C)C)cc1
• Canonical SMILES: C=CCN(C(=O)c1ccc(o1)C#CC(O)(C)C)CC#Cc1ccccc1
• InChI: InChI=1S/C22H21NO3/c1-4-16-23(17-8-11-18-9-6-5-7-10-18)21(24)20-13-12-19(26-20)14-15-22(2,3)25/h4-7,9-10,12-13,25H,1,16-17H2,2-3H3
• InChIKey: XUJCVYWCHALUFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-(3-phenylprop-2-yn-1-yl)-N-(prop-2-en-1-yl)furan-2-carboxamide
• IUPAC传统名: 5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-(3-phenylprop-2-yn-1-yl)-N-(prop-2-en-1-yl)furan-2-carboxamide
• 别名: N-allyl-5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-(3-phenylprop-2-yn-1-yl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.583798
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.584699
• LogD (pH = 7.4): 3.5846987
• Log P: 3.584699
• 摩尔折射率: 98.1102 cm^3
• 极化性: 38.050003 Å^3
• 极化表面积: 53.68 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: 3
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.27
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 8