2-(dimethylamino)-N-{[5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide

• ChemBase编号: 326640
• 分子式: C24H25FN4O2
• 平均质量: 420.4793032
• 单一同位素质量: 420.19615428
• SMILES: c1(C(=O)NCC2Oc3c(cc(c4nc(cnc4C)C)cc3F)C2)c(N(C)C)cccc1
• Canonical SMILES: Cc1cnc(c(n1)c1cc2CC(Oc2c(c1)F)CNC(=O)c1ccccc1N(C)C)C
• InChI: InChI=1S/C24H25FN4O2/c1-14-12-26-15(2)22(28-14)16-9-17-10-18(31-23(17)20(25)11-16)13-27-24(30)19-7-5-6-8-21(19)29(3)4/h5-9,11-12,18H,10,13H2,1-4H3,(H,27,30)
• InChIKey: MMNPUWJPNACZRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-{[5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide
• IUPAC传统名: 2-(dimethylamino)-N-{[5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide
• 别名: 2-(dimethylamino)-N-{[5-(3,6-dimethyl-2-pyrazinyl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 15.300074
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9021003
• LogD (pH = 7.4): 2.9024794
• Log P: 2.9024844
• 摩尔折射率: 117.8435 cm^3
• 极化性: 45.38312 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: -7.25
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4