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

• ChemBase编号: 366132
• 分子式: C23H19FN4O2S
• 平均质量: 434.4859632
• 单一同位素质量: 434.12127509
• SMILES: C(=O)(c1nsnc1)N(Cc1cnccc1)Cc1ccc(OCc2ccc(F)cc2)cc1
• Canonical SMILES: Fc1ccc(cc1)COc1ccc(cc1)CN(C(=O)c1cnsn1)Cc1cccnc1
• InChI: InChI=1S/C23H19FN4O2S/c24-20-7-3-18(4-8-20)16-30-21-9-5-17(6-10-21)14-28(15-19-2-1-11-25-12-19)23(29)22-13-26-31-27-22/h1-13H,14-16H2
• InChIKey: HGNKIONXJKCBFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.9080672
• LogD (pH = 7.4): 3.9793086
• Log P: 3.9803178
• 摩尔折射率: 117.6945 cm^3
• 极化性: 43.881176 Å^3
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.39
• LOG S: -4.73
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 8