[3-(methylsulfanyl)propyl][(3-phenyl-1,2,4-oxadiazol-5-yl)methyl](prop-2-en-1-yl)amine

• ChemBase编号: 743073
• 分子式: C16H21N3OS
• 平均质量: 303.42244
• 单一同位素质量: 303.14053331
• SMILES: n1c(noc1CN(CC=C)CCCSC)c1ccccc1
• Canonical SMILES: C=CCN(Cc1onc(n1)c1ccccc1)CCCSC
• InChI: InChI=1S/C16H21N3OS/c1-3-10-19(11-7-12-21-2)13-15-17-16(18-20-15)14-8-5-4-6-9-14/h3-6,8-9H,1,7,10-13H2,2H3
• InChIKey: OHPFSJKKHYUAQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(methylsulfanyl)propyl][(3-phenyl-1,2,4-oxadiazol-5-yl)methyl](prop-2-en-1-yl)amine
• IUPAC传统名: [3-(methylsulfanyl)propyl][(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-en-1-ylamine
• 别名: N-[3-(methylthio)propyl]-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-en-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2992404
• LogD (pH = 7.4): 3.753457
• Log P: 3.9429336
• 摩尔折射率: 100.9549 cm^3
• 极化性: 34.801716 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.43
• LOG S: -3.33
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 9