2-fluoro-N-{3-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-3-oxopropyl}benzamide

• ChemBase编号: 331940
• 分子式: C16H21FN2O4
• 平均质量: 324.3473432
• 单一同位素质量: 324.14853538
• SMILES: N1(C(=O)CCNC(=O)c2c(F)cccc2)CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)C(=O)CCNC(=O)c1ccccc1F
• InChI: InChI=1S/C16H21FN2O4/c17-14-4-2-1-3-13(14)16(22)18-6-5-15(21)19-7-8-23-11-12(9-19)10-20/h1-4,12,20H,5-11H2,(H,18,22)
• InChIKey: IUNMTMDUMSUBLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-{3-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-3-oxopropyl}benzamide
• IUPAC传统名: 2-fluoro-N-{3-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-3-oxopropyl}benzamide
• 别名: 2-fluoro-N-{3-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-3-oxopropyl}benzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.256471
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3091471
• LogD (pH = 7.4): -0.30914748
• Log P: -0.30914694
• 摩尔折射率: 82.5733 cm^3
• 极化性: 31.309235 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.52
• LOG S: -2.43
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 5