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

• ChemBase编号: 383095
• 分子式: C24H24FN3O4
• 平均质量: 437.4634632
• 单一同位素质量: 437.17508448
• SMILES: c12c(c3nc(cnc3C)C)ccc(c1CC(O2)CNC(=O)COc1c(OC)cccc1)F
• Canonical SMILES: COc1ccccc1OCC(=O)NCC1Cc2c(O1)c(ccc2F)c1nc(C)cnc1C
• InChI: InChI=1S/C24H24FN3O4/c1-14-11-26-15(2)23(28-14)17-8-9-19(25)18-10-16(32-24(17)18)12-27-22(29)13-31-21-7-5-4-6-20(21)30-3/h4-9,11,16H,10,12-13H2,1-3H3,(H,27,29)
• InChIKey: YGRINYDRLBYISW-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-methoxyphenoxy)acetamide
• IUPAC传统名: N-{[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(2-methoxyphenoxy)acetamide
• 别名: N-{[7-(3,6-dimethyl-2-pyrazinyl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(2-methoxyphenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 13.303227
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2994804
• LogD (pH = 7.4): 2.2994976
• Log P: 2.2994983
• 摩尔折射率: 115.1697 cm^3
• 极化性: 45.83285 Å^3
• 极化表面积: 82.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.48
• LOG S: -5.16
• 极化表面积: 82.57 Å^2
• 可自由旋转的化学键: 6