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

• ChemBase编号: 333828
• 分子式: C24H24FNO3S
• 平均质量: 425.5156632
• 单一同位素质量: 425.14609285
• SMILES: N(C(=O)c1sccc1)(Cc1ccc(OCc2cc(F)ccc2)cc1)CC1OCCC1
• Canonical SMILES: Fc1cccc(c1)COc1ccc(cc1)CN(C(=O)c1cccs1)CC1CCCO1
• InChI: InChI=1S/C24H24FNO3S/c25-20-5-1-4-19(14-20)17-29-21-10-8-18(9-11-21)15-26(16-22-6-2-12-28-22)24(27)23-7-3-13-30-23/h1,3-5,7-11,13-14,22H,2,6,12,15-17H2
• InChIKey: CPTUIAYDSLFVNN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.0366855
• LogD (pH = 7.4): 5.0366855
• Log P: 5.0366855
• 摩尔折射率: 115.9792 cm^3
• 极化性: 44.210365 Å^3
• 极化表面积: 38.77 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: 5.13
• LOG S: -5.8
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 8