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

• ChemBase编号: 707821
• 分子式: C25H26FNO3S
• 平均质量: 439.5422432
• 单一同位素质量: 439.16174292
• SMILES: C(=O)(N(Cc1cc(OCc2sccc2)c(cc1)OC)C1CCCC1)c1cc(F)ccc1
• Canonical SMILES: COc1ccc(cc1OCc1cccs1)CN(C(=O)c1cccc(c1)F)C1CCCC1
• InChI: InChI=1S/C25H26FNO3S/c1-29-23-12-11-18(14-24(23)30-17-22-10-5-13-31-22)16-27(21-8-2-3-9-21)25(28)19-6-4-7-20(26)15-19/h4-7,10-15,21H,2-3,8-9,16-17H2,1H3
• InChIKey: LSUVQQBPDPJYQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.815127
• LogD (pH = 7.4): 5.815127
• Log P: 5.815127
• 摩尔折射率: 120.6009 cm^3
• 极化性: 46.018196 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.55
• LOG S: -6.36
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 7