N-[(3S)-2-oxoazepan-3-yl]-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)-2-(trifluoromethyl)benzamide

• ChemBase编号: 717477
• 分子式: C27H27F3N2O3S
• 平均质量: 516.5750896
• 单一同位素质量: 516.16944839
• SMILES: C(=O)(N([C@@H]1C(=O)NCCCC1)Cc1cc(OCCc2cscc2)ccc1)c1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C1NCCCC[C@@H]1N(C(=O)c1ccccc1C(F)(F)F)Cc1cccc(c1)OCCc1ccsc1
• InChI: InChI=1S/C27H27F3N2O3S/c28-27(29,30)23-9-2-1-8-22(23)26(34)32(24-10-3-4-13-31-25(24)33)17-20-6-5-7-21(16-20)35-14-11-19-12-15-36-18-19/h1-2,5-9,12,15-16,18,24H,3-4,10-11,13-14,17H2,(H,31,33)/t24-/m0/s1
• InChIKey: KUPBFOOYOVROER-DEOSSOPVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S)-2-oxoazepan-3-yl]-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)-2-(trifluoromethyl)benzamide
• IUPAC传统名: N-[(3S)-2-oxoazepan-3-yl]-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)-2-(trifluoromethyl)benzamide
• 别名: N-[(3S)-2-oxo-3-azepanyl]-N-{3-[2-(3-thienyl)ethoxy]benzyl}-2-(trifluoromethyl)benzamide

理论计算性质

JChem

• Acid pKa: 12.509253
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.466504
• LogD (pH = 7.4): 5.466501
• Log P: 5.466504
• 摩尔折射率: 133.1435 cm^3
• 极化性: 49.699516 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 5.81
• LOG S: -6.29
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8