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

• ChemBase编号: 747837
• 分子式: C18H17N5O3
• 平均质量: 351.35928
• 单一同位素质量: 351.13313943
• SMILES: n1c(onc1c1ncccc1)C1N(C(=O)c2cc(ncc2)OC)CCC1
• Canonical SMILES: COc1nccc(c1)C(=O)N1CCCC1c1onc(n1)c1ccccn1
• InChI: InChI=1S/C18H17N5O3/c1-25-15-11-12(7-9-20-15)18(24)23-10-4-6-14(23)17-21-16(22-26-17)13-5-2-3-8-19-13/h2-3,5,7-9,11,14H,4,6,10H2,1H3
• InChIKey: ZJLSQAADANLBLX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.1896799
• LogD (pH = 7.4): 2.189704
• Log P: 2.1897042
• 摩尔折射率: 104.2738 cm^3
• 极化性: 35.556953 Å^3
• 极化表面积: 94.24 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: 7
• 质子供体: 0
• Log P: 1.0
• LOG S: -2.62
• 极化表面积: 94.24 Å^2
• 可自由旋转的化学键: 4