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

• ChemBase编号: 333770
• 分子式: C20H24FN3O2
• 平均质量: 357.4218632
• 单一同位素质量: 357.18525524
• SMILES: c12c(c3nc(cnc3C)C)ccc(c1CC(O2)CNC(=O)C(CC)C)F
• Canonical SMILES: CCC(C(=O)NCC1Cc2c(O1)c(ccc2F)c1nc(C)cnc1C)C
• InChI: InChI=1S/C20H24FN3O2/c1-5-11(2)20(25)23-10-14-8-16-17(21)7-6-15(19(16)26-14)18-13(4)22-9-12(3)24-18/h6-7,9,11,14H,5,8,10H2,1-4H3,(H,23,25)
• InChIKey: VRGAQDOKWXOKOK-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-methylbutanamide
• IUPAC传统名: N-{[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-methylbutanamide
• 别名: N-{[7-(3,6-dimethyl-2-pyrazinyl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-methylbutanamide

理论计算性质

JChem

• Acid pKa: 14.747561
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6283388
• LogD (pH = 7.4): 2.6283565
• Log P: 2.628357
• 摩尔折射率: 96.5468 cm^3
• 极化性: 38.554333 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: 3.21
• LOG S: -4.76
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4