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

• ChemBase编号: 327846
• 分子式: C23H22FN3O3
• 平均质量: 407.4374832
• 单一同位素质量: 407.1645198
• SMILES: c1(c2c(cc(c1)F)CC(O2)CNC(=O)c1cc(OC)ccc1)c1nc(cnc1C)C
• Canonical SMILES: COc1cccc(c1)C(=O)NCC1Cc2c(O1)c(cc(c2)F)c1nc(C)cnc1C
• InChI: InChI=1S/C23H22FN3O3/c1-13-11-25-14(2)21(27-13)20-10-17(24)7-16-9-19(30-22(16)20)12-26-23(28)15-5-4-6-18(8-15)29-3/h4-8,10-11,19H,9,12H2,1-3H3,(H,26,28)
• InChIKey: JBYNWJVZZBVNSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.574036
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6367528
• LogD (pH = 7.4): 2.636769
• Log P: 2.6367693
• 摩尔折射率: 109.8781 cm^3
• 极化性: 43.089176 Å^3
• 极化表面积: 73.34 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: 5
• 质子供体: 1
• Log P: 3.78
• LOG S: -6.01
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 4