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

• ChemBase编号: 432603
• 分子式: C26H23FN2O2S
• 平均质量: 446.5364232
• 单一同位素质量: 446.14642721
• SMILES: C(=O)(c1c(ccs1)C)N(Cc1ncccc1)Cc1ccc(OCc2cc(F)ccc2)cc1
• Canonical SMILES: Fc1cccc(c1)COc1ccc(cc1)CN(C(=O)c1sccc1C)Cc1ccccn1
• InChI: InChI=1S/C26H23FN2O2S/c1-19-12-14-32-25(19)26(30)29(17-23-7-2-3-13-28-23)16-20-8-10-24(11-9-20)31-18-21-5-4-6-22(27)15-21/h2-15H,16-18H2,1H3
• InChIKey: AYZWGIYOFIGNKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.7021313
• LogD (pH = 7.4): 5.7195635
• Log P: 5.7197905
• 摩尔折射率: 124.6992 cm^3
• 极化性: 47.312992 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: 4.55
• LOG S: -6.7
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 8