N-({3-[(3-fluorophenyl)methoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]thiophene-2-carboxamide

• ChemBase编号: 844490
• 分子式: C25H25FN2O3S
• 平均质量: 452.5410032
• 单一同位素质量: 452.15699189
• SMILES: N(C(=O)c1sccc1)([C@@H]1C(=O)NCCCC1)Cc1cc(OCc2cc(F)ccc2)ccc1
• Canonical SMILES: Fc1cccc(c1)COc1cccc(c1)CN(C(=O)c1cccs1)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C25H25FN2O3S/c26-20-8-3-7-19(14-20)17-31-21-9-4-6-18(15-21)16-28(25(30)23-11-5-13-32-23)22-10-1-2-12-27-24(22)29/h3-9,11,13-15,22H,1-2,10,12,16-17H2,(H,27,29)/t22-/m0/s1
• InChIKey: RUKQIOSBODWRJT-QFIPXVFZSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[(3-fluorophenyl)methoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]thiophene-2-carboxamide
• IUPAC传统名: N-({3-[(3-fluorophenyl)methoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]thiophene-2-carboxamide
• 别名: N-{3-[(3-fluorobenzyl)oxy]benzyl}-N-[(3S)-2-oxo-3-azepanyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.695967
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.5751357
• LogD (pH = 7.4): 4.5751357
• Log P: 4.5751357
• 摩尔折射率: 122.4153 cm^3
• 极化性: 46.580166 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.74
• LOG S: -5.88
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7