3-(2-ethyl-1H-imidazol-1-yl)-1-(6-hydroxy-1,4-oxazepan-4-yl)propan-1-one

• ChemBase编号: 662068
• 分子式: C13H21N3O3
• 平均质量: 267.32414
• 单一同位素质量: 267.15829155
• SMILES: N1(C(=O)CCn2c(ncc2)CC)CC(O)COCC1
• Canonical SMILES: CCc1nccn1CCC(=O)N1CCOCC(C1)O
• InChI: InChI=1S/C13H21N3O3/c1-2-12-14-4-6-15(12)5-3-13(18)16-7-8-19-10-11(17)9-16/h4,6,11,17H,2-3,5,7-10H2,1H3
• InChIKey: YWZLAMPSCRJHMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethyl-1H-imidazol-1-yl)-1-(6-hydroxy-1,4-oxazepan-4-yl)propan-1-one
• IUPAC传统名: 3-(2-ethylimidazol-1-yl)-1-(6-hydroxy-1,4-oxazepan-4-yl)propan-1-one
• 别名: 4-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.078997
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5853324
• LogD (pH = 7.4): -0.7883175
• Log P: -0.5913774
• 摩尔折射率: 70.4137 cm^3
• 极化性: 27.321178 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.73
• LOG S: -1.84
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 4