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

• ChemBase编号: 552435
• 分子式: C22H21FN2O2S
• 平均质量: 396.4777432
• 单一同位素质量: 396.13077714
• SMILES: c12c(cc(cc1c1cnccc1)F)CC(O2)CNC(=O)CCCc1sccc1
• Canonical SMILES: O=C(NCC1Cc2c(O1)c(cc(c2)F)c1cccnc1)CCCc1cccs1
• InChI: InChI=1S/C22H21FN2O2S/c23-17-10-16-11-18(14-25-21(26)7-1-5-19-6-3-9-28-19)27-22(16)20(12-17)15-4-2-8-24-13-15/h2-4,6,8-10,12-13,18H,1,5,7,11,14H2,(H,25,26)
• InChIKey: TXBPXTROUIMZOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.789859
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.1042128
• LogD (pH = 7.4): 4.145152
• Log P: 4.145706
• 摩尔折射率: 107.0581 cm^3
• 极化性: 42.317955 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: 4.01
• LOG S: -6.49
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 7