N-{[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,5-dimethylbenzamide

• ChemBase编号: 364037
• 分子式: C24H24FN3O2
• 平均质量: 405.4646632
• 单一同位素质量: 405.18525524
• SMILES: c12c(c3nc(cnc3C)C)ccc(c1CC(O2)CNC(=O)c1c(ccc(c1)C)C)F
• Canonical SMILES: Cc1ccc(c(c1)C(=O)NCC1Cc2c(O1)c(ccc2F)c1nc(C)cnc1C)C
• InChI: InChI=1S/C24H24FN3O2/c1-13-5-6-14(2)19(9-13)24(29)27-12-17-10-20-21(25)8-7-18(23(20)30-17)22-16(4)26-11-15(3)28-22/h5-9,11,17H,10,12H2,1-4H3,(H,27,29)
• InChIKey: NDLGSRDPQNMQDB-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}-2,5-dimethylbenzamide
• IUPAC传统名: N-{[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,5-dimethylbenzamide
• 别名: N-{[7-(3,6-dimethyl-2-pyrazinyl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,5-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 15.359623
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.821265
• LogD (pH = 7.4): 3.821283
• Log P: 3.8212833
• 摩尔折射率: 113.4973 cm^3
• 极化性: 44.090813 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.23
• LOG S: -6.76
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4