3-fluoro-N-[(3S)-2-oxoazepan-3-yl]-N-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}benzamide

• ChemBase编号: 515551
• 分子式: C26H26FN3O3
• 平均质量: 447.5013432
• 单一同位素质量: 447.19581993
• SMILES: N(C(=O)c1cc(F)ccc1)([C@@H]1C(=O)NCCCC1)Cc1ccc(OCc2ncccc2)cc1
• Canonical SMILES: Fc1cccc(c1)C(=O)N([C@H]1CCCCNC1=O)Cc1ccc(cc1)OCc1ccccn1
• InChI: InChI=1S/C26H26FN3O3/c27-21-7-5-6-20(16-21)26(32)30(24-9-2-4-15-29-25(24)31)17-19-10-12-23(13-11-19)33-18-22-8-1-3-14-28-22/h1,3,5-8,10-14,16,24H,2,4,9,15,17-18H2,(H,29,31)/t24-/m0/s1
• InChIKey: MYUTXWKUAQTRRM-DEOSSOPVSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-[(3S)-2-oxoazepan-3-yl]-N-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}benzamide
• IUPAC传统名: 3-fluoro-N-[(3S)-2-oxoazepan-3-yl]-N-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}benzamide
• 别名: 3-fluoro-N-[(3S)-2-oxo-3-azepanyl]-N-[4-(2-pyridinylmethoxy)benzyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.206691
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5181792
• LogD (pH = 7.4): 3.525953
• Log P: 3.526054
• 摩尔折射率: 122.8463 cm^3
• 极化性: 46.995594 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 3.54
• LOG S: -5.36
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7