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

• ChemBase编号: 772218
• 分子式: C22H22FN3O4
• 平均质量: 411.4261832
• 单一同位素质量: 411.15943442
• SMILES: c1(c2c(cc(c1)F)CC(O2)CNC(=O)c1oc(cc1)COC)c1nc(cnc1C)C
• Canonical SMILES: COCc1ccc(o1)C(=O)NCC1Cc2c(O1)c(cc(c2)F)c1nc(C)cnc1C
• InChI: InChI=1S/C22H22FN3O4/c1-12-9-24-13(2)20(26-12)18-8-15(23)6-14-7-17(30-21(14)18)10-25-22(27)19-5-4-16(29-19)11-28-3/h4-6,8-9,17H,7,10-11H2,1-3H3,(H,25,27)
• InChIKey: PENYYFFKLDUCDG-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}-5-(methoxymethyl)furan-2-carboxamide
• IUPAC传统名: N-{[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-(methoxymethyl)furan-2-carboxamide
• 别名: N-{[7-(3,6-dimethyl-2-pyrazinyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-(methoxymethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.841713
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6504488
• LogD (pH = 7.4): 1.6504647
• Log P: 1.650465
• 摩尔折射率: 107.2504 cm^3
• 极化性: 41.851585 Å^3
• 极化表面积: 86.48 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: 6
• 质子供体: 1
• Log P: 2.54
• LOG S: -5.92
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 5