N-{1-[(2-fluoro-4-methoxyphenyl)methyl]azepan-3-yl}-2-(thiophen-2-yl)acetamide

• ChemBase编号: 698320
• 分子式: C20H25FN2O2S
• 平均质量: 376.4881032
• 单一同位素质量: 376.16207727
• SMILES: N1(Cc2c(cc(cc2)OC)F)CC(NC(=O)Cc2sccc2)CCCC1
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCCCC(C1)NC(=O)Cc1cccs1
• InChI: InChI=1S/C20H25FN2O2S/c1-25-17-8-7-15(19(21)11-17)13-23-9-3-2-5-16(14-23)22-20(24)12-18-6-4-10-26-18/h4,6-8,10-11,16H,2-3,5,9,12-14H2,1H3,(H,22,24)
• InChIKey: QMUOOEWVRMICKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(2-fluoro-4-methoxyphenyl)methyl]azepan-3-yl}-2-(thiophen-2-yl)acetamide
• IUPAC传统名: N-{1-[(2-fluoro-4-methoxyphenyl)methyl]azepan-3-yl}-2-(thiophen-2-yl)acetamide
• 别名: N-[1-(2-fluoro-4-methoxybenzyl)azepan-3-yl]-2-(2-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.617581
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7251207
• LogD (pH = 7.4): 3.2986968
• Log P: 3.5788903
• 摩尔折射率: 102.0979 cm^3
• 极化性: 39.338455 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 2.76
• LOG S: -4.3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6