3-phenyl-N-{[5-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}prop-2-ynamide

• ChemBase编号: 645715
• 分子式: C22H17N3O2
• 平均质量: 355.38928
• 单一同位素质量: 355.1320768
• SMILES: C(#Cc1ccccc1)C(=O)NCC1Oc2c(cc(c3nccnc3)cc2)C1
• Canonical SMILES: O=C(C#Cc1ccccc1)NCC1Cc2c(O1)ccc(c2)c1cnccn1
• InChI: InChI=1S/C22H17N3O2/c26-22(9-6-16-4-2-1-3-5-16)25-14-19-13-18-12-17(7-8-21(18)27-19)20-15-23-10-11-24-20/h1-5,7-8,10-12,15,19H,13-14H2,(H,25,26)
• InChIKey: QLQAZUHMPSPNIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-N-{[5-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}prop-2-ynamide
• IUPAC传统名: 3-phenyl-N-{[5-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}prop-2-ynamide
• 别名: 3-phenyl-N-{[5-(2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-propynamide

理论计算性质

JChem

• Acid pKa: 13.932426
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.910367
• LogD (pH = 7.4): 2.910373
• Log P: 2.9103732
• 摩尔折射率: 99.1496 cm^3
• 极化性: 40.190735 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.12
• LOG S: -6.11
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5