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

• ChemBase编号: 355375
• 分子式: C27H24FN3O2
• 平均质量: 441.4967632
• 单一同位素质量: 441.18525524
• SMILES: c12c(c3nc(cnc3C)C)ccc(c1CC(O2)CNC(=O)Cc1cc2c(cc1)cccc2)F
• Canonical SMILES: O=C(Cc1ccc2c(c1)cccc2)NCC1Cc2c(O1)c(ccc2F)c1nc(C)cnc1C
• InChI: InChI=1S/C27H24FN3O2/c1-16-14-29-17(2)26(31-16)22-9-10-24(28)23-13-21(33-27(22)23)15-30-25(32)12-18-7-8-19-5-3-4-6-20(19)11-18/h3-11,14,21H,12-13,15H2,1-2H3,(H,30,32)
• InChIKey: NGNOERGQNMNRPB-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-(naphthalen-2-yl)acetamide
• IUPAC传统名: N-{[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(naphthalen-2-yl)acetamide
• 别名: N-{[7-(3,6-dimethyl-2-pyrazinyl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(2-naphthyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.865872
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7640646
• LogD (pH = 7.4): 3.7640824
• Log P: 3.7640827
• 摩尔折射率: 123.9165 cm^3
• 极化性: 50.14258 Å^3
• 极化表面积: 64.11 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: 4
• 质子供体: 1
• Log P: 4.74
• LOG S: -7.23
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5