4-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-methoxypyridine-3-carbonitrile

• ChemBase编号: 499027
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: c1(c(N2CC(CN3CCCC3)(O)COCC2)ccnc1OC)C#N
• Canonical SMILES: N#Cc1c(OC)nccc1N1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C17H24N4O3/c1-23-16-14(10-18)15(4-5-19-16)21-8-9-24-13-17(22,12-21)11-20-6-2-3-7-20/h4-5,22H,2-3,6-9,11-13H2,1H3
• InChIKey: CCYJPRTVNHXUSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-methoxypyridine-3-carbonitrile
• IUPAC传统名: 4-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-methoxypyridine-3-carbonitrile
• 别名: 4-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-methoxynicotinonitrile

理论计算性质

JChem

• Acid pKa: 13.269561
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.6109464
• LogD (pH = 7.4): -1.0873133
• Log P: 0.655875
• 摩尔折射率: 91.3147 cm^3
• 极化性: 34.746918 Å^3
• 极化表面积: 81.85 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: 6
• 质子供体: 1
• Log P: 1.61
• LOG S: -1.02
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 4