{6-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]pyridin-2-yl}methanol

• ChemBase编号: 591651
• 分子式: C19H18N4O3
• 平均质量: 350.37122
• 单一同位素质量: 350.13789046
• SMILES: n1c(onc1c1ccccc1)C1N(C(=O)c2nc(CO)ccc2)CCC1
• Canonical SMILES: OCc1cccc(n1)C(=O)N1CCCC1c1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H18N4O3/c24-12-14-8-4-9-15(20-14)19(25)23-11-5-10-16(23)18-21-17(22-26-18)13-6-2-1-3-7-13/h1-4,6-9,16,24H,5,10-12H2
• InChIKey: GDSOPQGEHQEZRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {6-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]pyridin-2-yl}methanol
• IUPAC传统名: {6-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]pyridin-2-yl}methanol
• 别名: (6-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]carbonyl}-2-pyridinyl)methanol

理论计算性质

JChem

• Acid pKa: 14.14006
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3914535
• LogD (pH = 7.4): 2.3914592
• Log P: 2.3914592
• 摩尔折射率: 105.9477 cm^3
• 极化性: 36.357872 Å^3
• 极化表面积: 92.35 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: 0.44
• LOG S: -2.13
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 4