3-(1-{[3-chloro-5-ethoxy-4-(prop-2-en-1-yloxy)phenyl]methyl}pyrrolidin-2-yl)-4-methyl-1,2,5-oxadiazole

• ChemBase编号: 572299
• 分子式: C19H24ClN3O3
• 平均质量: 377.86516
• 单一同位素质量: 377.15061932
• SMILES: c1(nonc1C)C1N(Cc2cc(c(c(c2)OCC)OCC=C)Cl)CCC1
• Canonical SMILES: C=CCOc1c(Cl)cc(cc1OCC)CN1CCCC1c1nonc1C
• InChI: InChI=1S/C19H24ClN3O3/c1-4-9-25-19-15(20)10-14(11-17(19)24-5-2)12-23-8-6-7-16(23)18-13(3)21-26-22-18/h4,10-11,16H,1,5-9,12H2,2-3H3
• InChIKey: FJIREJUXDMQOCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[3-chloro-5-ethoxy-4-(prop-2-en-1-yloxy)phenyl]methyl}pyrrolidin-2-yl)-4-methyl-1,2,5-oxadiazole
• IUPAC传统名: 3-(1-{[3-chloro-5-ethoxy-4-(prop-2-en-1-yloxy)phenyl]methyl}pyrrolidin-2-yl)-4-methyl-1,2,5-oxadiazole
• 别名: 3-{1-[4-(allyloxy)-3-chloro-5-ethoxybenzyl]pyrrolidin-2-yl}-4-methyl-1,2,5-oxadiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7449727
• LogD (pH = 7.4): 3.414467
• Log P: 3.4353168
• 摩尔折射率: 102.582 cm^3
• 极化性: 39.03505 Å^3
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.12
• LOG S: -4.47
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 8