1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-4-(thiophen-2-yl)butan-1-one

• ChemBase编号: 339641
• 分子式: C14H21NO3S
• 平均质量: 283.38644
• 单一同位素质量: 283.12421454
• SMILES: N1(C(=O)CCCc2sccc2)CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)C(=O)CCCc1cccs1
• InChI: InChI=1S/C14H21NO3S/c16-10-12-9-15(6-7-18-11-12)14(17)5-1-3-13-4-2-8-19-13/h2,4,8,12,16H,1,3,5-7,9-11H2
• InChIKey: FJDDYKKLJVDYAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-4-(thiophen-2-yl)butan-1-one
• IUPAC传统名: 1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-4-(thiophen-2-yl)butan-1-one
• 别名: {4-[4-(2-thienyl)butanoyl]-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): 1.1986054
• LogD (pH = 7.4): 1.1986057
• Log P: 1.1986057
• 摩尔折射率: 75.1513 cm^3
• 极化性: 29.221666 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.29
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5