[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl](methyl){[3-(pyridin-2-ylmethoxy)phenyl]methyl}amine

• ChemBase编号: 735692
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: n1c(noc1C1CCCC1)CN(Cc1cc(OCc2ncccc2)ccc1)C
• Canonical SMILES: CN(Cc1noc(n1)C1CCCC1)Cc1cccc(c1)OCc1ccccn1
• InChI: InChI=1S/C22H26N4O2/c1-26(15-21-24-22(28-25-21)18-8-2-3-9-18)14-17-7-6-11-20(13-17)27-16-19-10-4-5-12-23-19/h4-7,10-13,18H,2-3,8-9,14-16H2,1H3
• InChIKey: FLXKUYQHYRDDQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl](methyl){[3-(pyridin-2-ylmethoxy)phenyl]methyl}amine
• IUPAC传统名: [(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl](methyl){[3-(pyridin-2-ylmethoxy)phenyl]methyl}amine
• 别名: 1-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)-N-methyl-N-[3-(pyridin-2-ylmethoxy)benzyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.789435
• LogD (pH = 7.4): 4.1339817
• Log P: 4.1406198
• 摩尔折射率: 108.7787 cm^3
• 极化性: 41.684135 Å^3
• 极化表面积: 64.28 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: 3.42
• LOG S: -2.57
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 8