5-[6-(hydroxymethyl)-1,4-oxazepane-4-carbonyl]pyridine-2-carbonitrile

• ChemBase编号: 776385
• 分子式: C13H15N3O3
• 平均质量: 261.2765
• 单一同位素质量: 261.11134136
• SMILES: N1(C(=O)c2cnc(C#N)cc2)CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)C(=O)c1ccc(nc1)C#N
• InChI: InChI=1S/C13H15N3O3/c14-5-12-2-1-11(6-15-12)13(18)16-3-4-19-9-10(7-16)8-17/h1-2,6,10,17H,3-4,7-9H2
• InChIKey: PGEWNGMYQMKKFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[6-(hydroxymethyl)-1,4-oxazepane-4-carbonyl]pyridine-2-carbonitrile
• IUPAC传统名: 5-[6-(hydroxymethyl)-1,4-oxazepane-4-carbonyl]pyridine-2-carbonitrile
• 别名: 5-{[6-(hydroxymethyl)-1,4-oxazepan-4-yl]carbonyl}pyridine-2-carbonitrile

理论计算性质

JChem

• 极化性: 25.799204 Å^3
• 极化表面积: 86.45 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 15.357725
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5593048
• LogD (pH = 7.4): -0.5593043
• Log P: -0.5593043
• 摩尔折射率: 68.0467 cm^3

Provided by Chembridge

• 极化表面积: 86.45 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 5
• 质子供体: 1
• Log P: -1.8
• LOG S: -1.14