3-(3-fluorophenyl)-N-[(3S)-2-oxoazepan-3-yl]-N-{[4-(propan-2-yloxy)phenyl]methyl}benzamide

• ChemBase编号: 787998
• 分子式: C29H31FN2O3
• 平均质量: 474.5664432
• 单一同位素质量: 474.23187108
• SMILES: N(C(=O)c1cc(c2cc(F)ccc2)ccc1)([C@@H]1C(=O)NCCCC1)Cc1ccc(OC(C)C)cc1
• Canonical SMILES: CC(Oc1ccc(cc1)CN(C(=O)c1cccc(c1)c1cccc(c1)F)[C@H]1CCCCNC1=O)C
• InChI: InChI=1S/C29H31FN2O3/c1-20(2)35-26-14-12-21(13-15-26)19-32(27-11-3-4-16-31-28(27)33)29(34)24-9-5-7-22(17-24)23-8-6-10-25(30)18-23/h5-10,12-15,17-18,20,27H,3-4,11,16,19H2,1-2H3,(H,31,33)/t27-/m0/s1
• InChIKey: SZWBATVLCHESFK-MHZLTWQESA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-N-[(3S)-2-oxoazepan-3-yl]-N-{[4-(propan-2-yloxy)phenyl]methyl}benzamide
• IUPAC传统名: 3-(3-fluorophenyl)-N-[(4-isopropoxyphenyl)methyl]-N-[(3S)-2-oxoazepan-3-yl]benzamide
• 别名: 3'-fluoro-N-(4-isopropoxybenzyl)-N-[(3S)-2-oxo-3-azepanyl]-3-biphenylcarboxamide

理论计算性质

JChem

• Acid pKa: 13.630841
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.3583894
• LogD (pH = 7.4): 5.3583894
• Log P: 5.3583894
• 摩尔折射率: 135.2164 cm^3
• 极化性: 52.91747 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: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 5.94
• LOG S: -6.65
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6