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

• ChemBase编号: 390783
• 分子式: C22H19ClFN3O2
• 平均质量: 411.8565632
• 单一同位素质量: 411.11498276
• SMILES: c12c(c3nc(cnc3C)C)ccc(c1CC(O2)CNC(=O)c1c(Cl)cccc1)F
• Canonical SMILES: Cc1cnc(c(n1)c1ccc(c2c1OC(C2)CNC(=O)c1ccccc1Cl)F)C
• InChI: InChI=1S/C22H19ClFN3O2/c1-12-10-25-13(2)20(27-12)16-7-8-19(24)17-9-14(29-21(16)17)11-26-22(28)15-5-3-4-6-18(15)23/h3-8,10,14H,9,11H2,1-2H3,(H,26,28)
• InChIKey: WNUARFPIRCEBRZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.575844
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.398467
• LogD (pH = 7.4): 3.3984847
• Log P: 3.3984852
• 摩尔折射率: 108.2197 cm^3
• 极化性: 42.459644 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: 3.66
• LOG S: -6.65
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4