1-(6-hydroxy-1,4-oxazepan-4-yl)-2-(2-phenyl-1H-imidazol-1-yl)ethan-1-one

• ChemBase编号: 361272
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: n1(c(ncc1)c1ccccc1)CC(=O)N1CC(O)COCC1
• Canonical SMILES: OC1COCCN(C1)C(=O)Cn1ccnc1c1ccccc1
• InChI: InChI=1S/C16H19N3O3/c20-14-10-18(8-9-22-12-14)15(21)11-19-7-6-17-16(19)13-4-2-1-3-5-13/h1-7,14,20H,8-12H2
• InChIKey: DABDMBLIPQMWPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-hydroxy-1,4-oxazepan-4-yl)-2-(2-phenyl-1H-imidazol-1-yl)ethan-1-one
• IUPAC传统名: 1-(6-hydroxy-1,4-oxazepan-4-yl)-2-(2-phenylimidazol-1-yl)ethanone
• 别名: 4-[(2-phenyl-1H-imidazol-1-yl)acetyl]-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.078915
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.1895777
• LogD (pH = 7.4): 0.35409552
• Log P: 0.37277955
• 摩尔折射率: 91.7483 cm^3
• 极化性: 32.09324 Å^3
• 极化表面积: 67.59 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: 4
• 质子供体: 1
• Log P: 0.2
• LOG S: -2.88
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 3