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

• ChemBase编号: 741239
• 分子式: C26H27FN2O3S
• 平均质量: 466.5675832
• 单一同位素质量: 466.17264195
• SMILES: N(C(=O)c1cc(F)ccc1)([C@@H]1C(=O)NCCCC1)Cc1cc(OCCc2cscc2)ccc1
• Canonical SMILES: O=C1NCCCC[C@@H]1N(C(=O)c1cccc(c1)F)Cc1cccc(c1)OCCc1cscc1
• InChI: InChI=1S/C26H27FN2O3S/c27-22-7-4-6-21(16-22)26(31)29(24-9-1-2-12-28-25(24)30)17-20-5-3-8-23(15-20)32-13-10-19-11-14-33-18-19/h3-8,11,14-16,18,24H,1-2,9-10,12-13,17H2,(H,28,30)/t24-/m0/s1
• InChIKey: PLVNSAHPEBWCHZ-DEOSSOPVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.273692
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.7313576
• LogD (pH = 7.4): 4.731357
• Log P: 4.7313576
• 摩尔折射率: 127.3862 cm^3
• 极化性: 48.321396 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 5.02
• LOG S: -6.05
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8