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

• ChemBase编号: 531550
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: n1c(onc1C(C)C)C1N(C(=O)c2cc(ncc2)OC)CCC1
• Canonical SMILES: COc1nccc(c1)C(=O)N1CCCC1c1onc(n1)C(C)C
• InChI: InChI=1S/C16H20N4O3/c1-10(2)14-18-15(23-19-14)12-5-4-8-20(12)16(21)11-6-7-17-13(9-11)22-3/h6-7,9-10,12H,4-5,8H2,1-3H3
• InChIKey: QKQSFLIIQUGPCE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3786256
• LogD (pH = 7.4): 2.3786497
• Log P: 2.3786502
• 摩尔折射率: 85.2174 cm^3
• 极化性: 31.63721 Å^3
• 极化表面积: 81.35 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: 0
• Log P: 0.86
• LOG S: -2.24
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 4