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

• ChemBase编号: 479412
• 分子式: C25H21FN2O2S
• 平均质量: 432.5098432
• 单一同位素质量: 432.13077714
• SMILES: N(C(=O)c1sccc1)(Cc1ncccc1)Cc1ccc(OCc2cc(F)ccc2)cc1
• Canonical SMILES: Fc1cccc(c1)COc1ccc(cc1)CN(C(=O)c1cccs1)Cc1ccccn1
• InChI: InChI=1S/C25H21FN2O2S/c26-21-6-3-5-20(15-21)18-30-23-11-9-19(10-12-23)16-28(17-22-7-1-2-13-27-22)25(29)24-8-4-14-31-24/h1-15H,16-18H2
• InChIKey: VSFRLZMMJWRMCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-[(3-fluorophenyl)methoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
• IUPAC传统名: N-({4-[(3-fluorophenyl)methoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
• 别名: N-{4-[(3-fluorobenzyl)oxy]benzyl}-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): 5.18871
• LogD (pH = 7.4): 5.206142
• Log P: 5.206369
• 摩尔折射率: 119.658 cm^3
• 极化性: 45.556953 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: 4.05
• LOG S: -6.17
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 8