N-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-4-phenylazepane-1-carboxamide

• ChemBase编号: 773339
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: N1(C(=O)OCC1)c1c(NC(=O)N2CCC(c3ccccc3)CCC2)cccc1
• Canonical SMILES: O=C(N1CCCC(CC1)c1ccccc1)Nc1ccccc1N1CCOC1=O
• InChI: InChI=1S/C22H25N3O3/c26-21(23-19-10-4-5-11-20(19)25-15-16-28-22(25)27)24-13-6-9-18(12-14-24)17-7-2-1-3-8-17/h1-5,7-8,10-11,18H,6,9,12-16H2,(H,23,26)
• InChIKey: LMJRLLADVUAXKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-4-phenylazepane-1-carboxamide
• IUPAC传统名: N-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-4-phenylazepane-1-carboxamide
• 别名: N-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-4-phenylazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.153129
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.590063
• LogD (pH = 7.4): 3.590056
• Log P: 3.5900633
• 摩尔折射率: 108.4112 cm^3
• 极化性: 41.099365 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.61
• LOG S: -5.05
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3