N-cyclopentyl-N-({3-[(4-fluorophenyl)methoxy]phenyl}methyl)thiophene-2-carboxamide

• ChemBase编号: 727940
• 分子式: C24H24FNO2S
• 平均质量: 409.5162632
• 单一同位素质量: 409.15117823
• SMILES: C(=O)(N(Cc1cc(OCc2ccc(F)cc2)ccc1)C1CCCC1)c1sccc1
• Canonical SMILES: Fc1ccc(cc1)COc1cccc(c1)CN(C(=O)c1cccs1)C1CCCC1
• InChI: InChI=1S/C24H24FNO2S/c25-20-12-10-18(11-13-20)17-28-22-8-3-5-19(15-22)16-26(21-6-1-2-7-21)24(27)23-9-4-14-29-23/h3-5,8-15,21H,1-2,6-7,16-17H2
• InChIKey: SXEFWNMRMBFBAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-({3-[(4-fluorophenyl)methoxy]phenyl}methyl)thiophene-2-carboxamide
• IUPAC传统名: N-cyclopentyl-N-({3-[(4-fluorophenyl)methoxy]phenyl}methyl)thiophene-2-carboxamide
• 别名: N-cyclopentyl-N-{3-[(4-fluorobenzyl)oxy]benzyl}-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.9727983
• LogD (pH = 7.4): 5.9727983
• Log P: 5.9727983
• 摩尔折射率: 114.1377 cm^3
• 极化性: 43.50136 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 5.87
• LOG S: -7.07
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 7