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

• ChemBase编号: 860256
• 分子式: C25H26FNO3S
• 平均质量: 439.5422432
• 单一同位素质量: 439.16174292
• SMILES: C(=O)(c1c(F)cccc1)N(Cc1cc(OCc2sccc2)c(cc1)OC)C1CCCC1
• Canonical SMILES: COc1ccc(cc1OCc1cccs1)CN(C(=O)c1ccccc1F)C1CCCC1
• InChI: InChI=1S/C25H26FNO3S/c1-29-23-13-12-18(15-24(23)30-17-20-9-6-14-31-20)16-27(19-7-2-3-8-19)25(28)21-10-4-5-11-22(21)26/h4-6,9-15,19H,2-3,7-8,16-17H2,1H3
• InChIKey: NQMQRVXXLHWFAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-fluoro-N-{[4-methoxy-3-(thiophen-2-ylmethoxy)phenyl]methyl}benzamide
• IUPAC传统名: N-cyclopentyl-2-fluoro-N-{[4-methoxy-3-(thiophen-2-ylmethoxy)phenyl]methyl}benzamide
• 别名: N-cyclopentyl-2-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: 46.019646 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: -6.25
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 7