5-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]pyridine-2-carbonitrile

• ChemBase编号: 472528
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: N1(C(=O)c2cnc(C#N)cc2)CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)N1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C17H22N4O3/c18-9-15-4-3-14(10-19-15)16(22)21-7-8-24-13-17(23,12-21)11-20-5-1-2-6-20/h3-4,10,23H,1-2,5-8,11-13H2
• InChIKey: SHXBWIAYPCQQDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.263902
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.4219804
• LogD (pH = 7.4): -1.8440024
• Log P: -0.20511237
• 摩尔折射率: 88.6092 cm^3
• 极化性: 33.938343 Å^3
• 极化表面积: 89.69 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: 6
• 质子供体: 1
• Log P: -0.54
• LOG S: -1.63
• 极化表面积: 89.69 Å^2
• 可自由旋转的化学键: 3