1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethan-1-one

• ChemBase编号: 650391
• 分子式: C12H18N2O4
• 平均质量: 254.28232
• 单一同位素质量: 254.12665707
• SMILES: C(=O)(N1CC(COCC1)CO)Cc1onc(c1)C
• Canonical SMILES: OCC1COCCN(C1)C(=O)Cc1onc(c1)C
• InChI: InChI=1S/C12H18N2O4/c1-9-4-11(18-13-9)5-12(16)14-2-3-17-8-10(6-14)7-15/h4,10,15H,2-3,5-8H2,1H3
• InChIKey: YTRBCNCSIHUVAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethan-1-one
• IUPAC传统名: 1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone
• 别名: {4-[(3-methylisoxazol-5-yl)acetyl]-1,4-oxazepan-6-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.357741
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1875011
• LogD (pH = 7.4): -1.1874964
• Log P: -1.1874963
• 摩尔折射率: 64.8164 cm^3
• 极化性: 24.701168 Å^3
• 极化表面积: 75.8 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: 1
• Log P: -1.07
• LOG S: -1.45
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 3