4-oxo-N-(3-phenylprop-2-yn-1-yl)-N-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide

• ChemBase编号: 749671
• 分子式: C21H19NO3
• 平均质量: 333.38046
• 单一同位素质量: 333.13649347
• SMILES: c1(c2c(oc1)CCCC2=O)C(=O)N(CC#Cc1ccccc1)CC=C
• Canonical SMILES: C=CCN(C(=O)c1coc2c1C(=O)CCC2)CC#Cc1ccccc1
• InChI: InChI=1S/C21H19NO3/c1-2-13-22(14-7-10-16-8-4-3-5-9-16)21(24)17-15-25-19-12-6-11-18(23)20(17)19/h2-5,8-9,15H,1,6,11-14H2
• InChIKey: XJXSMCGPUSVTMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-oxo-N-(3-phenylprop-2-yn-1-yl)-N-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide
• IUPAC传统名: 4-oxo-N-(3-phenylprop-2-yn-1-yl)-N-(prop-2-en-1-yl)-6,7-dihydro-5H-1-benzofuran-3-carboxamide
• 别名: N-allyl-4-oxo-N-(3-phenylprop-2-yn-1-yl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.037998
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.4130232
• LogD (pH = 7.4): 3.4130232
• Log P: 3.4130232
• 摩尔折射率: 95.1506 cm^3
• 极化性: 36.01627 Å^3
• 极化表面积: 50.52 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: 3
• 质子供体: 0
• Log P: 2.53
• LOG S: -3.79
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 6