2-ethoxy-3-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl}pyridine

• ChemBase编号: 520653
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: n1c(onc1C(C)C)C1N(C(=O)c2c(nccc2)OCC)CCC1
• Canonical SMILES: CCOc1ncccc1C(=O)N1CCCC1c1onc(n1)C(C)C
• InChI: InChI=1S/C17H22N4O3/c1-4-23-15-12(7-5-9-18-15)17(22)21-10-6-8-13(21)16-19-14(11(2)3)20-24-16/h5,7,9,11,13H,4,6,8,10H2,1-3H3
• InChIKey: UCKGIRFYZQEWIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-3-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl}pyridine
• IUPAC传统名: 2-ethoxy-3-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]pyridine
• 别名: 2-ethoxy-3-{[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]carbonyl}pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.728375
• LogD (pH = 7.4): 2.7284334
• Log P: 2.728434
• 摩尔折射率: 89.966 cm^3
• 极化性: 33.470024 Å^3
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.2
• LOG S: -2.63
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 5