6-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]pyridine-2-carbonitrile

• ChemBase编号: 498768
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: N1(c2nc(C#N)ccc2)CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: N#Cc1cccc(n1)N1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C16H22N4O2/c17-10-14-4-3-5-15(18-14)20-8-9-22-13-16(21,12-20)11-19-6-1-2-7-19/h3-5,21H,1-2,6-9,11-13H2
• InChIKey: JKJUASRACXFJDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]pyridine-2-carbonitrile
• IUPAC传统名: 6-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]pyridine-2-carbonitrile
• 别名: 6-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]pyridine-2-carbonitrile

理论计算性质

JChem

• Acid pKa: 13.26697
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0628312
• LogD (pH = 7.4): -0.5359772
• Log P: 1.1993966
• 摩尔折射率: 84.4795 cm^3
• 极化性: 32.214027 Å^3
• 极化表面积: 72.62 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: 5
• 质子供体: 1
• Log P: 0.62
• LOG S: -0.89
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 3