3-{[(4-fluorophenyl)methyl]sulfanyl}-1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]propan-1-one

• ChemBase编号: 423484
• 分子式: C16H22FNO3S
• 平均质量: 327.4141832
• 单一同位素质量: 327.13044279
• SMILES: N1(C(=O)CCSCc2ccc(F)cc2)CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)C(=O)CCSCc1ccc(cc1)F
• InChI: InChI=1S/C16H22FNO3S/c17-15-3-1-13(2-4-15)12-22-8-5-16(20)18-6-7-21-11-14(9-18)10-19/h1-4,14,19H,5-12H2
• InChIKey: XBXMFBADVQEIEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(4-fluorophenyl)methyl]sulfanyl}-1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]propan-1-one
• IUPAC传统名: 3-{[(4-fluorophenyl)methyl]sulfanyl}-1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]propan-1-one
• 别名: (4-{3-[(4-fluorobenzyl)thio]propanoyl}-1,4-oxazepan-6-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.357741
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3837874
• LogD (pH = 7.4): 1.3837875
• Log P: 1.3837875
• 摩尔折射率: 86.1429 cm^3
• 极化性: 33.294834 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.59
• LOG S: -2.94
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6