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

• ChemBase编号: 734320
• 分子式: C16H21N3O5
• 平均质量: 335.35504
• 单一同位素质量: 335.14812079
• SMILES: N1(C(=O)OCC1)c1c(NC(=O)N2CC(COCC2)CO)cccc1
• Canonical SMILES: OCC1COCCN(C1)C(=O)Nc1ccccc1N1CCOC1=O
• InChI: InChI=1S/C16H21N3O5/c20-10-12-9-18(5-7-23-11-12)15(21)17-13-3-1-2-4-14(13)19-6-8-24-16(19)22/h1-4,12,20H,5-11H2,(H,17,21)
• InChIKey: BYWYOZXVJLTXDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(hydroxymethyl)-N-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-1,4-oxazepane-4-carboxamide
• IUPAC传统名: 6-(hydroxymethyl)-N-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-1,4-oxazepane-4-carboxamide
• 别名: 6-(hydroxymethyl)-N-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-1,4-oxazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.140735
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.019488683
• LogD (pH = 7.4): 0.019481294
• Log P: 0.019488791
• 摩尔折射率: 86.9488 cm^3
• 极化性: 32.92189 Å^3
• 极化表面积: 91.34 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: 5
• 质子供体: 2
• Log P: -0.53
• LOG S: -2.5
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 3