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

• ChemBase编号: 612304
• 分子式: C17H15ClF3NO2S
• 平均质量: 389.8197096
• 单一同位素质量: 389.04641207
• SMILES: c12c(cc(c3cscc3)cc2Cl)CC(O1)CNC(=O)CCC(F)(F)F
• Canonical SMILES: O=C(CCC(F)(F)F)NCC1Cc2c(O1)c(Cl)cc(c2)c1cscc1
• InChI: InChI=1S/C17H15ClF3NO2S/c18-14-7-11(10-2-4-25-9-10)5-12-6-13(24-16(12)14)8-22-15(23)1-3-17(19,20)21/h2,4-5,7,9,13H,1,3,6,8H2,(H,22,23)
• InChIKey: PHMJARJGAVYBEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.367481
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.304071
• LogD (pH = 7.4): 4.3040667
• Log P: 4.304071
• 摩尔折射率: 89.9526 cm^3
• 极化性: 35.153687 Å^3
• 极化表面积: 38.33 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: 2
• 质子供体: 1
• Log P: 4.04
• LOG S: -6.65
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 5