N-cyclopentyl-N-({3-[(4-fluorophenyl)methoxy]phenyl}methyl)-2-methyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 514053
• 分子式: C24H25FN2O2S
• 平均质量: 424.5309032
• 单一同位素质量: 424.16207727
• SMILES: c1(C(=O)N(Cc2cc(OCc3ccc(F)cc3)ccc2)C2CCCC2)nc(sc1)C
• Canonical SMILES: Fc1ccc(cc1)COc1cccc(c1)CN(C(=O)c1csc(n1)C)C1CCCC1
• InChI: InChI=1S/C24H25FN2O2S/c1-17-26-23(16-30-17)24(28)27(21-6-2-3-7-21)14-19-5-4-8-22(13-19)29-15-18-9-11-20(25)12-10-18/h4-5,8-13,16,21H,2-3,6-7,14-15H2,1H3
• InChIKey: JETASZSAZPJQIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.227622
• LogD (pH = 7.4): 5.227625
• Log P: 5.227625
• 摩尔折射率: 116.5249 cm^3
• 极化性: 44.394665 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 5.31
• LOG S: -7.36
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7