N-{[7-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-fluorobenzamide

• ChemBase编号: 315952
• 分子式: C22H20FN3O2
• 平均质量: 377.4115032
• 单一同位素质量: 377.15395512
• SMILES: c12c(c3nc(cnc3C)C)cccc2CC(O1)CNC(=O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCC1Cc2c(O1)c(ccc2)c1nc(C)cnc1C
• InChI: InChI=1S/C22H20FN3O2/c1-13-11-24-14(2)20(26-13)19-5-3-4-16-10-18(28-21(16)19)12-25-22(27)15-6-8-17(23)9-7-15/h3-9,11,18H,10,12H2,1-2H3,(H,25,27)
• InChIKey: JVWORWGFCCLBEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-fluorobenzamide
• IUPAC传统名: N-{[7-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-fluorobenzamide
• 别名: N-{[7-(3,6-dimethyl-2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 14.73111
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7944229
• LogD (pH = 7.4): 2.7944403
• Log P: 2.7944405
• 摩尔折射率: 103.4149 cm^3
• 极化性: 40.562206 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.72
• LOG S: -6.15
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4