2-(5-acetylthiophen-3-yl)-1-{4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl}ethan-1-one

• ChemBase编号: 725194
• 分子式: C20H23FN2O2S
• 平均质量: 374.4722232
• 单一同位素质量: 374.14642721
• SMILES: c1(scc(c1)CC(=O)N1CCN(Cc2c(F)cccc2)CCC1)C(=O)C
• Canonical SMILES: O=C(N1CCCN(CC1)Cc1ccccc1F)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C20H23FN2O2S/c1-15(24)19-11-16(14-26-19)12-20(25)23-8-4-7-22(9-10-23)13-17-5-2-3-6-18(17)21/h2-3,5-6,11,14H,4,7-10,12-13H2,1H3
• InChIKey: HRSJIIACQZOSJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-1-{4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl}ethan-1-one
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-1-{4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl}ethanone
• 别名: 1-(4-{2-[4-(2-fluorobenzyl)-1,4-diazepan-1-yl]-2-oxoethyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.921623
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4929872
• LogD (pH = 7.4): 2.4490843
• Log P: 2.496187
• 摩尔折射率: 102.0184 cm^3
• 极化性: 38.735634 Å^3
• 极化表面积: 40.62 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: 0
• Log P: 2.29
• LOG S: -3.89
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5