N-cyclopentyl-N-({3-[(4-fluorophenyl)methoxy]phenyl}methyl)-2-(2-methyl-1,3-thiazol-4-yl)acetamide

• ChemBase编号: 329044
• 分子式: C25H27FN2O2S
• 平均质量: 438.5574832
• 单一同位素质量: 438.17772733
• SMILES: C(=O)(N(Cc1cc(OCc2ccc(F)cc2)ccc1)C1CCCC1)Cc1nc(sc1)C
• Canonical SMILES: Fc1ccc(cc1)COc1cccc(c1)CN(C(=O)Cc1csc(n1)C)C1CCCC1
• InChI: InChI=1S/C25H27FN2O2S/c1-18-27-22(17-31-18)14-25(29)28(23-6-2-3-7-23)15-20-5-4-8-24(13-20)30-16-19-9-11-21(26)12-10-19/h4-5,8-13,17,23H,2-3,6-7,14-16H2,1H3
• InChIKey: OPDFYJMTKLLQTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-({3-[(4-fluorophenyl)methoxy]phenyl}methyl)-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• IUPAC传统名: N-cyclopentyl-N-({3-[(4-fluorophenyl)methoxy]phenyl}methyl)-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• 别名: N-cyclopentyl-N-{3-[(4-fluorobenzyl)oxy]benzyl}-2-(2-methyl-1,3-thiazol-4-yl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.206433
• LogD (pH = 7.4): 5.207773
• Log P: 5.2077904
• 摩尔折射率: 120.5763 cm^3
• 极化性: 46.429783 Å^3
• 极化表面积: 42.43 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: 4.67
• LOG S: -7.22
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 8