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

• ChemBase编号: 509318
• 分子式: C21H22FNO3S
• 平均质量: 387.4676832
• 单一同位素质量: 387.13044279
• SMILES: c1(c2c3c(cc(c2)F)CC(O3)CNC(=O)C2CCCC2)sc(cc1)C(=O)C
• Canonical SMILES: O=C(C1CCCC1)NCC1Cc2c(O1)c(cc(c2)F)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C21H22FNO3S/c1-12(24)18-6-7-19(27-18)17-10-15(22)8-14-9-16(26-20(14)17)11-23-21(25)13-4-2-3-5-13/h6-8,10,13,16H,2-5,9,11H2,1H3,(H,23,25)
• InChIKey: WWBZSWZXGBVWKQ-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}cyclopentanecarboxamide
• IUPAC传统名: N-{[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclopentanecarboxamide
• 别名: N-{[7-(5-acetyl-2-thienyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.394039
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8631885
• LogD (pH = 7.4): 3.8631887
• Log P: 3.8631887
• 摩尔折射率: 101.9252 cm^3
• 极化性: 40.356373 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: 4.25
• LOG S: -5.9
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 5