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

• ChemBase编号: 331403
• 分子式: C22H27FN4O3
• 平均质量: 414.4731832
• 单一同位素质量: 414.20671896
• SMILES: c12c(cc(c3nc(cnc3C)C)cc2F)CC(O1)CNC(=O)C(NC(=O)C)C(C)C
• Canonical SMILES: CC(=O)NC(C(=O)NCC1Cc2c(O1)c(F)cc(c2)c1nc(C)cnc1C)C(C)C
• InChI: InChI=1S/C22H27FN4O3/c1-11(2)19(27-14(5)28)22(29)25-10-17-7-16-6-15(8-18(23)21(16)30-17)20-13(4)24-9-12(3)26-20/h6,8-9,11,17,19H,7,10H2,1-5H3,(H,25,29)(H,27,28)
• InChIKey: VSDJSQFNXGIFJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-acetamido-3-methylbutanamide
• IUPAC传统名: N-{[5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-acetamido-3-methylbutanamide
• 别名: N~2~-acetyl-N~1~-{[5-(3,6-dimethyl-2-pyrazinyl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}valinamide

理论计算性质

JChem

• Acid pKa: 11.988019
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2912121
• LogD (pH = 7.4): 1.291232
• Log P: 1.2912422
• 摩尔折射率: 109.0374 cm^3
• 极化性: 43.46265 Å^3
• 极化表面积: 93.21 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: 5
• 质子供体: 2
• Log P: 2.51
• LOG S: -4.54
• 极化表面积: 93.21 Å^2
• 可自由旋转的化学键: 5