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

• ChemBase编号: 358668
• 分子式: C20H22FN3O3
• 平均质量: 371.4053832
• 单一同位素质量: 371.1645198
• SMILES: c1(c2c(cc(c1)F)CC(O2)CNC(=O)C1OCCC1)c1nc(cnc1C)C
• Canonical SMILES: O=C(C1CCCO1)NCC1Cc2c(O1)c(cc(c2)F)c1nc(C)cnc1C
• InChI: InChI=1S/C20H22FN3O3/c1-11-9-22-12(2)18(24-11)16-8-14(21)6-13-7-15(27-19(13)16)10-23-20(25)17-4-3-5-26-17/h6,8-9,15,17H,3-5,7,10H2,1-2H3,(H,23,25)
• InChIKey: MNVHRXCTMGSGSA-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}oxolane-2-carboxamide
• IUPAC传统名: N-{[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}oxolane-2-carboxamide
• 别名: N-{[7-(3,6-dimethyl-2-pyrazinyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}tetrahydro-2-furancarboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.95

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.263277
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.383882
• LogD (pH = 7.4): 1.3838975
• Log P: 1.3838983
• 摩尔折射率: 96.4841 cm^3
• 极化性: 38.54216 Å^3
• 极化表面积: 73.34 Å^2