{[5-(oxolan-2-yl)thiophen-2-yl]methyl}[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl](prop-2-en-1-yl)amine

• ChemBase编号: 606724
• 分子式: C21H23N3O2S
• 平均质量: 381.49122
• 单一同位素质量: 381.15109799
• SMILES: n1c(noc1CN(Cc1sc(cc1)C1OCCC1)CC=C)c1ccccc1
• Canonical SMILES: C=CCN(Cc1ccc(s1)C1CCCO1)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C21H23N3O2S/c1-2-12-24(14-17-10-11-19(27-17)18-9-6-13-25-18)15-20-22-21(23-26-20)16-7-4-3-5-8-16/h2-5,7-8,10-11,18H,1,6,9,12-15H2
• InChIKey: PTAYOJQJXJAVBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-(oxolan-2-yl)thiophen-2-yl]methyl}[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl](prop-2-en-1-yl)amine
• IUPAC传统名: {[5-(oxolan-2-yl)thiophen-2-yl]methyl}[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-en-1-ylamine
• 别名: N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-{[5-(tetrahydrofuran-2-yl)-2-thienyl]methyl}prop-2-en-1-amine

理论计算性质

Provided by Chembridge

• Log P: 3.56
• LOG S: -4.01
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 0

JChem

• 摩尔折射率: 119.1825 cm^3
• 极化性: 41.7762 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.096743
• LogD (pH = 7.4): 4.996279
• Log P: 5.0365567