N-{[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclohex-1-ene-1-carboxamide

• ChemBase编号: 483253
• 分子式: C22H22FNO3S
• 平均质量: 399.4783832
• 单一同位素质量: 399.13044279
• SMILES: c1(c2c3c(cc(c2)F)CC(O3)CNC(=O)C2=CCCCC2)sc(cc1)C(=O)C
• Canonical SMILES: Fc1cc2CC(Oc2c(c1)c1ccc(s1)C(=O)C)CNC(=O)C1=CCCCC1
• InChI: InChI=1S/C22H22FNO3S/c1-13(25)19-7-8-20(28-19)18-11-16(23)9-15-10-17(27-21(15)18)12-24-22(26)14-5-3-2-4-6-14/h5,7-9,11,17H,2-4,6,10,12H2,1H3,(H,24,26)
• InChIKey: VDIOYUOGSSPVJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclohex-1-ene-1-carboxamide
• IUPAC传统名: N-{[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclohex-1-ene-1-carboxamide
• 别名: N-{[7-(5-acetyl-2-thienyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-cyclohexene-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.418303
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.158144
• LogD (pH = 7.4): 4.158145
• Log P: 4.158145
• 摩尔折射率: 107.4021 cm^3
• 极化性: 41.949368 Å^3
• 极化表面积: 55.4 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: 3
• 质子供体: 1
• Log P: 4.67
• LOG S: -7.11
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 5