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

• ChemBase编号: 404201
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: n1c(noc1CN(Cc1sc(cc1)C1OCCC1)C)c1cnccc1
• Canonical SMILES: CN(Cc1ccc(s1)C1CCCO1)Cc1onc(n1)c1cccnc1
• InChI: InChI=1S/C18H20N4O2S/c1-22(11-14-6-7-16(25-14)15-5-3-9-23-15)12-17-20-18(21-24-17)13-4-2-8-19-10-13/h2,4,6-8,10,15H,3,5,9,11-12H2,1H3
• InChIKey: PJZDCKJAXLSDEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[5-(oxolan-2-yl)thiophen-2-yl]methyl}){[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: methyl({[5-(oxolan-2-yl)thiophen-2-yl]methyl}){[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: N-methyl-1-[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]-N-{[5-(tetrahydro-2-furanyl)-2-thienyl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8008447
• LogD (pH = 7.4): 2.985432
• Log P: 3.071942
• 摩尔折射率: 107.8629 cm^3
• 极化性: 37.45481 Å^3
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.92
• LOG S: -3.29
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 6