1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-4-(2-methyl-1H-imidazol-1-yl)butan-1-one

• ChemBase编号: 826686
• 分子式: C14H23N3O3
• 平均质量: 281.35072
• 单一同位素质量: 281.17394161
• SMILES: N1(C(=O)CCCn2c(ncc2)C)CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)C(=O)CCCn1ccnc1C
• InChI: InChI=1S/C14H23N3O3/c1-12-15-4-6-16(12)5-2-3-14(19)17-7-8-20-11-13(9-17)10-18/h4,6,13,18H,2-3,5,7-11H2,1H3
• InChIKey: WVOUTOOJEMDTFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-4-(2-methyl-1H-imidazol-1-yl)butan-1-one
• IUPAC传统名: 1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-4-(2-methylimidazol-1-yl)butan-1-one
• 别名: {4-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-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): -2.0221431
• LogD (pH = 7.4): -1.2543001
• Log P: -1.0092332
• 摩尔折射率: 75.429 cm^3
• 极化性: 29.15338 Å^3
• 极化表面积: 67.59 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: 1
• Log P: -0.92
• LOG S: -1.78
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 5