1-(6-hydroxy-1,4-oxazepan-4-yl)-3-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]propan-1-one

• ChemBase编号: 693163
• 分子式: C16H21N3O4
• 平均质量: 319.35564
• 单一同位素质量: 319.15320617
• SMILES: n1(c(nc2c1cccc2)CO)CCC(=O)N1CC(O)COCC1
• Canonical SMILES: OCc1nc2c(n1CCC(=O)N1CCOCC(C1)O)cccc2
• InChI: InChI=1S/C16H21N3O4/c20-10-15-17-13-3-1-2-4-14(13)19(15)6-5-16(22)18-7-8-23-11-12(21)9-18/h1-4,12,20-21H,5-11H2
• InChIKey: FCDFNYMHJGHXKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-hydroxy-1,4-oxazepan-4-yl)-3-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]propan-1-one
• IUPAC传统名: 1-(6-hydroxy-1,4-oxazepan-4-yl)-3-[2-(hydroxymethyl)-1,3-benzodiazol-1-yl]propan-1-one
• 别名: 4-{3-[2-(hydroxymethyl)-1H-benzimidazol-1-yl]propanoyl}-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.7221985
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7544298
• LogD (pH = 7.4): -0.705103
• Log P: -0.7044331
• 摩尔折射率: 83.4447 cm^3
• 极化性: 33.639137 Å^3
• 极化表面积: 87.82 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: 5
• 质子供体: 2
• Log P: 0.07
• LOG S: -2.9
• 极化表面积: 87.82 Å^2
• 可自由旋转的化学键: 4