N-{[5-fluoro-7-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide

• ChemBase编号: 720227
• 分子式: C25H23FN4O3
• 平均质量: 446.4735232
• 单一同位素质量: 446.17541884
• SMILES: N1(C(=O)CC(C1)c1ccccc1)CC(=O)NCC1Oc2c(c3nccnc3)cc(cc2C1)F
• Canonical SMILES: O=C(CN1CC(CC1=O)c1ccccc1)NCC1Cc2c(O1)c(cc(c2)F)c1cnccn1
• InChI: InChI=1S/C25H23FN4O3/c26-19-8-17-9-20(33-25(17)21(11-19)22-13-27-6-7-28-22)12-29-23(31)15-30-14-18(10-24(30)32)16-4-2-1-3-5-16/h1-8,11,13,18,20H,9-10,12,14-15H2,(H,29,31)
• InChIKey: HTKRQLCFXICPAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-fluoro-7-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide
• IUPAC传统名: N-{[5-fluoro-7-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide
• 别名: N-{[5-fluoro-7-(2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(2-oxo-4-phenyl-1-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.4556
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5216956
• LogD (pH = 7.4): 1.5216982
• Log P: 1.5216982
• 摩尔折射率: 118.7235 cm^3
• 极化性: 46.9516 Å^3
• 极化表面积: 84.42 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: 1
• Log P: 2.87
• LOG S: -4.7
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 6