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

• ChemBase编号: 380135
• 分子式: C24H25FN4O2
• 平均质量: 420.4793032
• 单一同位素质量: 420.19615428
• SMILES: c12c(c3nc(cnc3C)C)ccc(c1CC(O2)CNC(=O)c1ccc(N(C)C)cc1)F
• Canonical SMILES: Cc1cnc(c(n1)c1ccc(c2c1OC(C2)CNC(=O)c1ccc(cc1)N(C)C)F)C
• InChI: InChI=1S/C24H25FN4O2/c1-14-12-26-15(2)22(28-14)19-9-10-21(25)20-11-18(31-23(19)20)13-27-24(30)16-5-7-17(8-6-16)29(3)4/h5-10,12,18H,11,13H2,1-4H3,(H,27,30)
• InChIKey: PKBOHIVOSJRHFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(dimethylamino)-N-{[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide
• IUPAC传统名: 4-(dimethylamino)-N-{[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide
• 别名: 4-(dimethylamino)-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: 15.68484
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8982704
• LogD (pH = 7.4): 2.902431
• Log P: 2.9024844
• 摩尔折射率: 117.8435 cm^3
• 极化性: 45.38454 Å^3
• 极化表面积: 67.35 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: 3.94
• LOG S: -6.92
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4