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

• ChemBase编号: 345561
• 分子式: C29H26FN3O2
• 平均质量: 467.5340432
• 单一同位素质量: 467.20090531
• SMILES: c12c(c3nc(cnc3C)C)ccc(c1CC(O2)CNC(=O)C(c1ccccc1)c1ccccc1)F
• Canonical SMILES: Cc1cnc(c(n1)c1ccc(c2c1OC(C2)CNC(=O)C(c1ccccc1)c1ccccc1)F)C
• InChI: InChI=1S/C29H26FN3O2/c1-18-16-31-19(2)27(33-18)23-13-14-25(30)24-15-22(35-28(23)24)17-32-29(34)26(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-14,16,22,26H,15,17H2,1-2H3,(H,32,34)
• InChIKey: WYBXKHQPQSGWMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.699943
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.4513783
• LogD (pH = 7.4): 4.451396
• Log P: 4.451396
• 摩尔折射率: 132.1358 cm^3
• 极化性: 52.220013 Å^3
• 极化表面积: 64.11 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: 4
• 质子供体: 1
• Log P: 4.91
• LOG S: -6.31
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 6