1-ethyl-4-[(6-hydroxy-1,4-oxazepan-4-yl)methyl]-1H-pyrrole-2-carbonitrile

• ChemBase编号: 679232
• 分子式: C13H19N3O2
• 平均质量: 249.30886
• 单一同位素质量: 249.14772686
• SMILES: c1(cn(c(c1)C#N)CC)CN1CC(O)COCC1
• Canonical SMILES: N#Cc1cc(cn1CC)CN1CCOCC(C1)O
• InChI: InChI=1S/C13H19N3O2/c1-2-16-8-11(5-12(16)6-14)7-15-3-4-18-10-13(17)9-15/h5,8,13,17H,2-4,7,9-10H2,1H3
• InChIKey: ZBDVLNHIFHEBQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-[(6-hydroxy-1,4-oxazepan-4-yl)methyl]-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 1-ethyl-4-[(6-hydroxy-1,4-oxazepan-4-yl)methyl]pyrrole-2-carbonitrile
• 别名: 1-ethyl-4-[(6-hydroxy-1,4-oxazepan-4-yl)methyl]-1H-pyrrole-2-carbonitrile

理论计算性质

JChem

• Acid pKa: 14.097328
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2481303
• LogD (pH = 7.4): 0.26973194
• Log P: 0.5022726
• 摩尔折射率: 69.6409 cm^3
• 极化性: 26.635962 Å^3
• 极化表面积: 61.42 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: 0.64
• LOG S: -0.82
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 3