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

• ChemBase编号: 598419
• 分子式: C26H23FN2O2S
• 平均质量: 446.5364232
• 单一同位素质量: 446.14642721
• SMILES: c1(C(=O)N(Cc2cnccc2)Cc2ccc(OCc3ccc(F)cc3)cc2)sc(cc1)C
• Canonical SMILES: Fc1ccc(cc1)COc1ccc(cc1)CN(C(=O)c1ccc(s1)C)Cc1cccnc1
• InChI: InChI=1S/C26H23FN2O2S/c1-19-4-13-25(32-19)26(30)29(17-22-3-2-14-28-15-22)16-20-7-11-24(12-8-20)31-18-21-5-9-23(27)10-6-21/h2-15H,16-18H2,1H3
• InChIKey: UNDHIIYVRRKTPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.6985073
• LogD (pH = 7.4): 5.7697487
• Log P: 5.770758
• 摩尔折射率: 125.2365 cm^3
• 极化性: 47.315876 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: -6.56
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 8