N-cyclopentyl-2-(4-fluorophenyl)-N-{[4-methoxy-3-(thiophen-2-ylmethoxy)phenyl]methyl}acetamide

• ChemBase编号: 738718
• 分子式: C26H28FNO3S
• 平均质量: 453.5688232
• 单一同位素质量: 453.17739298
• SMILES: C(=O)(N(Cc1cc(OCc2sccc2)c(cc1)OC)C1CCCC1)Cc1ccc(F)cc1
• Canonical SMILES: COc1ccc(cc1OCc1cccs1)CN(C(=O)Cc1ccc(cc1)F)C1CCCC1
• InChI: InChI=1S/C26H28FNO3S/c1-30-24-13-10-20(15-25(24)31-18-23-7-4-14-32-23)17-28(22-5-2-3-6-22)26(29)16-19-8-11-21(27)12-9-19/h4,7-15,22H,2-3,5-6,16-18H2,1H3
• InChIKey: ZDLWQDMEUDRCHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-(4-fluorophenyl)-N-{[4-methoxy-3-(thiophen-2-ylmethoxy)phenyl]methyl}acetamide
• IUPAC传统名: N-cyclopentyl-2-(4-fluorophenyl)-N-{[4-methoxy-3-(thiophen-2-ylmethoxy)phenyl]methyl}acetamide
• 别名: N-cyclopentyl-2-(4-fluorophenyl)-N-[4-methoxy-3-(2-thienylmethoxy)benzyl]acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.7952924
• LogD (pH = 7.4): 5.7952924
• Log P: 5.7952924
• 摩尔折射率: 124.6523 cm^3
• 极化性: 48.06855 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.22
• LOG S: -6.92
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 8