2-(3-fluorophenyl)-N-{[5-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide

• ChemBase编号: 367918
• 分子式: C21H18FN3O2
• 平均质量: 363.3849232
• 单一同位素质量: 363.13830505
• SMILES: c12c(OC(C2)CNC(=O)Cc2cc(F)ccc2)ccc(c1)c1nccnc1
• Canonical SMILES: O=C(Cc1cccc(c1)F)NCC1Cc2c(O1)ccc(c2)c1cnccn1
• InChI: InChI=1S/C21H18FN3O2/c22-17-3-1-2-14(8-17)9-21(26)25-12-18-11-16-10-15(4-5-20(16)27-18)19-13-23-6-7-24-19/h1-8,10,13,18H,9,11-12H2,(H,25,26)
• InChIKey: XSJMTPQJWMPOKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.466811
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5118592
• LogD (pH = 7.4): 2.5118654
• Log P: 2.5118656
• 摩尔折射率: 98.2833 cm^3
• 极化性: 39.08496 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: 2.81
• LOG S: -5.13
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5