7-fluoro-3-methyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-4-ylmethyl)-1-benzofuran-2-carboxamide

• ChemBase编号: 828435
• 分子式: C21H20FN3O3
• 平均质量: 381.4002032
• 单一同位素质量: 381.14886974
• SMILES: c1(oc2c(c1C)cccc2F)C(=O)N(C[C@H]1NC(=O)CC1)Cc1ccncc1
• Canonical SMILES: O=C1CC[C@H](N1)CN(C(=O)c1oc2c(c1C)cccc2F)Cc1ccncc1
• InChI: InChI=1S/C21H20FN3O3/c1-13-16-3-2-4-17(22)20(16)28-19(13)21(27)25(11-14-7-9-23-10-8-14)12-15-5-6-18(26)24-15/h2-4,7-10,15H,5-6,11-12H2,1H3,(H,24,26)/t15-/m0/s1
• InChIKey: CSSDMZAIBIVLRV-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-3-methyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-4-ylmethyl)-1-benzofuran-2-carboxamide
• IUPAC传统名: 7-fluoro-3-methyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-4-ylmethyl)-1-benzofuran-2-carboxamide
• 别名: 7-fluoro-3-methyl-N-{[(2S)-5-oxo-2-pyrrolidinyl]methyl}-N-(4-pyridinylmethyl)-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.290359
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7123194
• LogD (pH = 7.4): 1.8202995
• Log P: 1.8219196
• 摩尔折射率: 101.3208 cm^3
• 极化性: 39.213543 Å^3
• 极化表面积: 75.44 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: 1.97
• LOG S: -2.93
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5