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

• ChemBase编号: 599810
• 分子式: C17H14ClN5O2
• 平均质量: 355.77836
• 单一同位素质量: 355.08360239
• SMILES: n1c(onc1c1ncccc1)C1N(C(=O)c2ncc(cc2)Cl)CCC1
• Canonical SMILES: Clc1ccc(nc1)C(=O)N1CCCC1c1onc(n1)c1ccccn1
• InChI: InChI=1S/C17H14ClN5O2/c18-11-6-7-13(20-10-11)17(24)23-9-3-5-14(23)16-21-15(22-25-16)12-4-1-2-8-19-12/h1-2,4,6-8,10,14H,3,5,9H2
• InChIKey: JVXBWRFAOPJOHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7107143
• LogD (pH = 7.4): 2.7107146
• Log P: 2.7107146
• 摩尔折射率: 101.9299 cm^3
• 极化性: 34.9468 Å^3
• 极化表面积: 85.01 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: 0
• Log P: 1.15
• LOG S: -2.78
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 3