N-{[5-fluoro-7-(pyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-(thiophen-2-yl)butanamide

• ChemBase编号: 504640
• 分子式: C22H21FN2O2S
• 平均质量: 396.4777432
• 单一同位素质量: 396.13077714
• SMILES: c12c(c3ncccc3)cc(cc1CC(O2)CNC(=O)CCCc1sccc1)F
• Canonical SMILES: O=C(NCC1Cc2c(O1)c(cc(c2)F)c1ccccn1)CCCc1cccs1
• InChI: InChI=1S/C22H21FN2O2S/c23-16-11-15-12-17(14-25-21(26)8-3-5-18-6-4-10-28-18)27-22(15)19(13-16)20-7-1-2-9-24-20/h1-2,4,6-7,9-11,13,17H,3,5,8,12,14H2,(H,25,26)
• InChIKey: MHJLQPYCODDJBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-fluoro-7-(pyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-(thiophen-2-yl)butanamide
• IUPAC传统名: N-{[5-fluoro-7-(pyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-(thiophen-2-yl)butanamide
• 别名: N-{[5-fluoro-7-(2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-(2-thienyl)butanamide

理论计算性质

JChem

• Acid pKa: 14.80501
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.527131
• LogD (pH = 7.4): 4.531501
• Log P: 4.5315566
• 摩尔折射率: 106.6861 cm^3
• 极化性: 42.320343 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.22
• LOG S: -6.34
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 7