2-[1-({3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)pyrrolidin-2-yl]pyridine

• ChemBase编号: 721903
• 分子式: C19H19ClN4O
• 平均质量: 354.83336
• 单一同位素质量: 354.12473893
• SMILES: n1c(onc1Cc1c(Cl)cccc1)CN1C(c2ncccc2)CCC1
• Canonical SMILES: Clc1ccccc1Cc1noc(n1)CN1CCCC1c1ccccn1
• InChI: InChI=1S/C19H19ClN4O/c20-15-7-2-1-6-14(15)12-18-22-19(25-23-18)13-24-11-5-9-17(24)16-8-3-4-10-21-16/h1-4,6-8,10,17H,5,9,11-13H2
• InChIKey: UXVGYZUPFXEBRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-({3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)pyrrolidin-2-yl]pyridine
• IUPAC传统名: 2-[1-({3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)pyrrolidin-2-yl]pyridine
• 别名: 2-(1-{[3-(2-chlorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}-2-pyrrolidinyl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4531446
• LogD (pH = 7.4): 3.9627376
• Log P: 3.9752781
• 摩尔折射率: 97.9147 cm^3
• 极化性: 37.35683 Å^3
• 极化表面积: 55.05 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: 5
• 质子供体: 0
• Log P: 3.0
• LOG S: -3.18
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 5