N-cyclopentyl-N-({3-[(4-fluorophenyl)methoxy]phenyl}methyl)-1,2,5-thiadiazole-3-carboxamide

• ChemBase编号: 609961
• 分子式: C22H22FN3O2S
• 平均质量: 411.4923832
• 单一同位素质量: 411.14167618
• SMILES: C(=O)(c1nsnc1)N(Cc1cc(OCc2ccc(F)cc2)ccc1)C1CCCC1
• Canonical SMILES: Fc1ccc(cc1)COc1cccc(c1)CN(C(=O)c1nsnc1)C1CCCC1
• InChI: InChI=1S/C22H22FN3O2S/c23-18-10-8-16(9-11-18)15-28-20-7-3-4-17(12-20)14-26(19-5-1-2-6-19)22(27)21-13-24-29-25-21/h3-4,7-13,19H,1-2,5-6,14-15H2
• InChIKey: YWPTTZGDUNIUKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-({3-[(4-fluorophenyl)methoxy]phenyl}methyl)-1,2,5-thiadiazole-3-carboxamide
• IUPAC传统名: N-cyclopentyl-N-({3-[(4-fluorophenyl)methoxy]phenyl}methyl)-1,2,5-thiadiazole-3-carboxamide
• 别名: N-cyclopentyl-N-{3-[(4-fluorobenzyl)oxy]benzyl}-1,2,5-thiadiazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.828219
• LogD (pH = 7.4): 4.828219
• Log P: 4.828219
• 摩尔折射率: 111.652 cm^3
• 极化性: 41.82788 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.21
• LOG S: -5.19
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 7