4-(5-{1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]pyrrolidin-2-yl}-1,2,4-oxadiazol-3-yl)pyridine

• ChemBase编号: 505144
• 分子式: C19H17ClN4O3
• 平均质量: 384.81628
• 单一同位素质量: 384.0989181
• SMILES: n1c(onc1c1ccncc1)C1N(Cc2c(cc3c(c2)OCO3)Cl)CCC1
• Canonical SMILES: Clc1cc2OCOc2cc1CN1CCCC1c1onc(n1)c1ccncc1
• InChI: InChI=1S/C19H17ClN4O3/c20-14-9-17-16(25-11-26-17)8-13(14)10-24-7-1-2-15(24)19-22-18(23-27-19)12-3-5-21-6-4-12/h3-6,8-9,15H,1-2,7,10-11H2
• InChIKey: UIIPKMPRPOWCFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]pyrrolidin-2-yl}-1,2,4-oxadiazol-3-yl)pyridine
• IUPAC传统名: 4-(5-{1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]pyrrolidin-2-yl}-1,2,4-oxadiazol-3-yl)pyridine
• 别名: 4-(5-{1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]pyrrolidin-2-yl}-1,2,4-oxadiazol-3-yl)pyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.7036421
• LogD (pH = 7.4): 3.5095248
• Log P: 3.5404885
• 摩尔折射率: 110.2686 cm^3
• 极化性: 38.782795 Å^3
• 极化表面积: 73.51 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: 2.76
• LOG S: -3.36
• 极化表面积: 73.51 Å^2
• 可自由旋转的化学键: 4