3-chloro-N-{[7-fluoro-5-(pyridin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}thiophene-2-carboxamide

• ChemBase编号: 374675
• 分子式: C19H14ClFN2O2S
• 平均质量: 388.8430632
• 单一同位素质量: 388.0448546
• SMILES: c1(C(=O)NCC2Oc3c(cc(cc3F)c3cnccc3)C2)c(ccs1)Cl
• Canonical SMILES: Fc1cc(cc2c1OC(C2)CNC(=O)c1sccc1Cl)c1cccnc1
• InChI: InChI=1S/C19H14ClFN2O2S/c20-15-3-5-26-18(15)19(24)23-10-14-7-13-6-12(8-16(21)17(13)25-14)11-2-1-4-22-9-11/h1-6,8-9,14H,7,10H2,(H,23,24)
• InChIKey: ZRTHJSAYGJYHPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-{[7-fluoro-5-(pyridin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}thiophene-2-carboxamide
• IUPAC传统名: 3-chloro-N-{[7-fluoro-5-(pyridin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}thiophene-2-carboxamide
• 别名: 3-chloro-N-{[7-fluoro-5-(3-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 12.952156
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8215566
• LogD (pH = 7.4): 3.8796406
• Log P: 3.8804483
• 摩尔折射率: 98.4555 cm^3
• 极化性: 38.526886 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.45
• LOG S: -6.54
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4